#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:01:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716015
loop_
_publ_author_name
'Zhang, Yan'
'Li, Yu-Xia'
'Gao, Kai-Ge'
'Zhang, Jia-Hui'
'Hu, Jie-Sheng'
'Tao, Jun'
'Yao, Zi-Shuo'
_publ_section_title
;
 An elastic single crystal composed of one-dimensional chiral coordination
 polymers.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8905
_journal_page_last               8909
_journal_paper_doi               10.1039/d4dt01050g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C6 H7 Cd Cl2 N O'
_chemical_formula_sum            'C6 H7 Cd Cl2 N O'
_chemical_formula_weight         292.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8401(2)
_cell_length_b                   13.4023(8)
_cell_length_c                   16.4598(11)
_cell_measurement_reflns_used    4350
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.6700
_cell_measurement_theta_min      2.4500
_cell_volume                     847.12(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  20.00   0.50    1.90    --    3.39 -99.00 150.00   74
  2  ω    -13.00  17.00   0.50    1.90    --    3.39 -99.00 -90.00   60
  3  ω    -11.00  20.00   0.50    1.90    --    3.39 -99.00-180.00   62
  4  ω    -63.00 -37.00   0.50    1.90    --    3.39 -35.00-177.00   52
  5  ω    -27.00  16.00   0.50    1.90    --    3.39 -35.00-177.00   86
  6  ω     -8.00  77.00   0.50    1.90    --    3.39  35.00 -20.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0144293000
_diffrn_orient_matrix_UB_12      0.0400844000
_diffrn_orient_matrix_UB_13      0.0279357000
_diffrn_orient_matrix_UB_21      0.0808896000
_diffrn_orient_matrix_UB_22      -0.0323366000
_diffrn_orient_matrix_UB_23      0.0284233000
_diffrn_orient_matrix_UB_31      0.1654747000
_diffrn_orient_matrix_UB_32      0.0122684000
_diffrn_orient_matrix_UB_33      -0.0163256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7830
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.244
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+0.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.602
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.765
_reflns_number_gt                1727
_reflns_number_total             2066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01050g3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7716015--7716016.cif.'
_cod_database_code               7716015
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.254
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.57(8)
 0.43(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_file
;
TITL 1.res in P2(1)2(1)2(1)
    1.res
    created by SHELXL-2018/3 at 21:31:50 on 27-Mar-2024
REM Old TITL 1 in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.062, Rweak 0.007, Alpha 0.026
REM <I/s> 0.531 for 18 systematic absences, Orientation as input
REM Flack x = 0.402 ( 0.046 ) from 552 Parsons' quotients
REM Formula found by SHELXT: C5 N2 O Cl2 Cd
CELL 0.71073 3.8401 13.4023 16.4598 90 90 90
ZERR 4 0.0002 0.0008 0.0011 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Cd Cl N O
UNIT 24 28 4 8 4 4

L.S. 14 0 0
PLAN  1
SIZE 0.02 0.05 0.6
TEMP 19.85
CONF
list 4
MORE -1
BOND $H
fmap 2 53
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM <olex2.extras>
REM <HklSrc "%1.hkl">
REM </olex2.extras>

WGHT    0.027600    0.060100
BASF   0.42775
FVAR       0.48945
CD1   3    0.507265    0.642576    0.564685    11.00000    0.02426    0.02366 =
         0.02542    0.00153   -0.00169   -0.00088
CL1   4    1.002443    0.780478    0.586890    11.00000    0.02624    0.02237 =
         0.02380   -0.00081    0.00010   -0.00264
CL2   4    0.014377    0.519458    0.532089    11.00000    0.02691    0.02229 =
         0.04528   -0.00521   -0.00218    0.00028
O1    6    0.533566    0.607905    0.698221    11.00000    0.04979    0.02849 =
         0.02566    0.00040   -0.00357   -0.00302
N1    5    0.776988    0.614667    0.823917    11.00000    0.03367    0.02609 =
         0.02680    0.00249   -0.00121    0.00128
C1    1    0.863713    0.508152    0.816772    11.00000    0.05639    0.02719 =
         0.05252    0.01004   -0.00410    0.00154
AFIX 137
H1A   2    0.655289    0.469104    0.821904    11.00000   -1.50000
H1B   2    1.024164    0.490009    0.858988    11.00000   -1.50000
H1C   2    0.968300    0.495809    0.764759    11.00000   -1.50000
AFIX   0
C2    1    0.611984    0.661018    0.758668    11.00000    0.02560    0.03148 =
         0.02476    0.00554    0.00265   -0.00488
C3    1    0.542938    0.764772    0.768202    11.00000    0.03946    0.02522 =
         0.03235    0.00418    0.00232    0.00661
AFIX  43
H3    2    0.433896    0.799051    0.726176    11.00000   -1.20000
AFIX   0
C4    1    0.630629    0.814848    0.836203    11.00000    0.04631    0.03353 =
         0.03888   -0.00568    0.00460    0.00007
AFIX  43
H4    2    0.582058    0.882636    0.840372    11.00000   -1.20000
AFIX   0
C5    1    0.796325    0.764747    0.901314    11.00000    0.04786    0.04035 =
         0.02852   -0.00791    0.00629   -0.00901
AFIX  43
H5    2    0.857902    0.798815    0.948394    11.00000   -1.20000
AFIX   0
C6    1    0.862557    0.666613    0.893415    11.00000    0.03818    0.04899 =
         0.02492    0.00501   -0.00252   -0.00662
AFIX  43
H6    2    0.969122    0.632863    0.936065    11.00000   -1.20000
AFIX   0
HKLF 4




REM  1.res in P2(1)2(1)2(1)
REM wR2 = 0.0627, GooF = S = 1.030, Restrained GooF = 1.030 for all data
REM R1 = 0.0284 for 1727 Fo > 4sig(Fo) and 0.0396 for all 2066 data
REM 102 parameters refined using 0 restraints

END

WGHT      0.0276      0.0601

REM Highest difference peak  0.603,  deepest hole -0.789,  1-sigma level  0.115
Q1    1   0.0018  0.6227  0.4983  11.00000  0.05    0.60
;
_shelx_res_checksum              27958
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.205
_oxdiff_exptl_absorpt_empirical_full_min 0.499
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50726(15) 0.64258(2) 0.56468(2) 0.02444(12) Uani 1 1 d . . . . .
Cl1 Cl 1.0024(6) 0.78048(8) 0.58689(7) 0.0241(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0144(6) 0.51946(8) 0.53209(9) 0.0315(3) Uani 1 1 d . . . . .
O1 O 0.5336(17) 0.6079(3) 0.6982(2) 0.0346(10) Uani 1 1 d . . . . .
N1 N 0.7770(12) 0.6147(4) 0.8239(3) 0.0289(11) Uani 1 1 d . . . . .
C1 C 0.8637(18) 0.5082(5) 0.8168(5) 0.0454(18) Uani 1 1 d . . . . .
H1A H 0.655289 0.469104 0.821904 0.068 Uiso 1 1 calc R U . . .
H1B H 1.024164 0.490009 0.858988 0.068 Uiso 1 1 calc R U . . .
H1C H 0.968300 0.495809 0.764759 0.068 Uiso 1 1 calc R U . . .
C2 C 0.6120(13) 0.6610(4) 0.7587(4) 0.0273(14) Uani 1 1 d . . . . .
C3 C 0.543(2) 0.7648(4) 0.7682(4) 0.0323(15) Uani 1 1 d . . . . .
H3 H 0.433896 0.799051 0.726176 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6306(17) 0.8148(5) 0.8362(4) 0.0396(16) Uani 1 1 d . . . . .
H4 H 0.582058 0.882636 0.840372 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7963(17) 0.7647(5) 0.9013(4) 0.0389(16) Uani 1 1 d . . . . .
H5 H 0.857902 0.798815 0.948394 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8626(16) 0.6666(5) 0.8934(4) 0.0374(15) Uani 1 1 d . . . . .
H6 H 0.969122 0.632863 0.936065 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02426(18) 0.02366(18) 0.0254(2) 0.00153(13) -0.0017(3) -0.0009(3)
Cl1 0.0262(5) 0.0224(5) 0.0238(6) -0.0008(4) 0.0001(11) -0.0026(10)
Cl2 0.0269(6) 0.0223(6) 0.0453(7) -0.0052(5) -0.0022(11) 0.0003(10)
O1 0.050(3) 0.0285(18) 0.026(2) 0.0004(15) -0.004(3) -0.003(3)
N1 0.034(3) 0.026(3) 0.027(3) 0.002(2) -0.001(2) 0.0013(19)
C1 0.056(4) 0.027(3) 0.053(5) 0.010(3) -0.004(3) 0.002(3)
C2 0.026(3) 0.031(3) 0.025(3) 0.006(2) 0.003(2) -0.0049(19)
C3 0.039(4) 0.025(3) 0.032(3) 0.004(2) 0.002(3) 0.007(3)
C4 0.046(4) 0.034(4) 0.039(4) -0.006(3) 0.005(3) 0.000(3)
C5 0.048(4) 0.040(4) 0.029(4) -0.008(3) 0.006(3) -0.009(3)
C6 0.038(3) 0.049(4) 0.025(3) 0.005(3) -0.003(3) -0.007(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 81.89(4) 4_466 1_455 ?
Cl1 Cd1 Cl1 82.37(4) . 4_466 ?
Cl1 Cd1 Cl1 91.08(3) . 1_455 ?
Cl2 Cd1 Cl1 174.73(5) 1_655 1_455 ?
Cl2 Cd1 Cl1 86.50(6) . 1_455 ?
Cl2 Cd1 Cl1 174.80(4) . . ?
Cl2 Cd1 Cl1 86.24(6) 1_655 . ?
Cl2 Cd1 Cl1 93.25(5) 1_655 4_466 ?
Cl2 Cd1 Cl1 92.71(5) . 4_466 ?
Cl2 Cd1 Cl2 95.79(4) . 1_655 ?
O1 Cd1 Cl1 88.70(14) . . ?
O1 Cd1 Cl1 169.26(10) . 4_466 ?
O1 Cd1 Cl1 92.37(14) . 1_455 ?
O1 Cd1 Cl2 96.00(14) . . ?
O1 Cd1 Cl2 92.11(15) . 1_655 ?
Cd1 Cl1 Cd1 97.55(5) 4_566 1_655 ?
Cd1 Cl1 Cd1 98.19(5) . 4_566 ?
Cd1 Cl1 Cd1 91.08(3) . 1_655 ?
Cd1 Cl2 Cd1 95.79(4) . 1_455 ?
C2 O1 Cd1 131.7(4) . . ?
C2 N1 C1 118.3(6) . . ?
C6 N1 C1 120.2(6) . . ?
C6 N1 C2 121.5(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 N1 117.7(5) . . ?
O1 C2 C3 126.5(6) . . ?
N1 C2 C3 115.8(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(6) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(7) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 H6 119.0 . . ?
C5 C6 N1 121.9(7) . . ?
C5 C6 H6 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.6768(18) . ?
Cd1 Cl1 2.7032(18) 1_455 ?
Cd1 Cl1 2.6997(11) 4_466 ?
Cd1 Cl2 2.608(2) 1_655 ?
Cd1 Cl2 2.568(2) . ?
Cd1 O1 2.249(4) . ?
O1 C2 1.260(7) . ?
N1 C1 1.471(7) . ?
N1 C2 1.393(8) . ?
N1 C6 1.379(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.424(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.348(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.346(9) . ?
C6 H6 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C2 N1 -147.4(5) . . . . ?
Cd1 O1 C2 C3 33.9(11) . . . . ?
O1 C2 C3 C4 178.5(7) . . . . ?
N1 C2 C3 C4 -0.2(10) . . . . ?
C1 N1 C2 O1 2.8(8) . . . . ?
C1 N1 C2 C3 -178.4(6) . . . . ?
C1 N1 C6 C5 178.1(6) . . . . ?
C2 N1 C6 C5 -1.1(9) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C4 C5 C6 N1 0.7(10) . . . . ?
C6 N1 C2 O1 -178.1(6) . . . . ?
C6 N1 C2 C3 0.8(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(8)
2 0.43(8)
