#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:39:14 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/97/7049708.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_7049708
loop_
_publ_author_name
'Zhu, Li-Na'
'Deng, Zhao-Peng'
'Ng, Seik Weng'
'Huo, Li-Hua'
'Gao, Shan'
_publ_section_title
;
 Cd(ii) coordination polymers constructed from bis(pyridyl) ligands with
 an asymmetric spacer in chelating mode and diverse organic
 dicarboxylates: syntheses, structural evolutions and properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7589
_journal_page_last               7601
_journal_paper_doi               10.1039/c9dt00840c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Cd (C15 H20 N4) (C4 H4 O4)'
_chemical_formula_sum            'C19 H24 Cd N4 O4'
_chemical_formula_weight         484.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-01 deposited with the CCDC.    2019-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.103(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5047(3)
_cell_length_b                   15.6536(4)
_cell_length_c                   13.6199(4)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.4010
_cell_measurement_theta_min      3.9870
_cell_volume                     2000.88(10)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4619
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0322
_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)+(0.0402P)²+2.3914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2114
_reflns_number_total             2314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00840c2.cif
_cod_data_source_block           d8007
_cod_depositor_comments
'Adding full bibliography for 7049708--7049720.cif.'
_cod_original_cell_volume        2000.89(10)
_cod_database_code               7049708
_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_min   0.798
_shelx_estimated_absorpt_t_max   0.850
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
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 0.500000 0.60128(2) 0.750000 0.02671(11) Uani 1 2 d S T P A .
O1 O 0.2584(2) 0.59572(16) 0.75247(18) 0.0442(6) Uani 1 1 d . . . . .
O2 O 0.2008(3) 0.66363(19) 0.6088(2) 0.0594(7) Uani 1 1 d . . . . .
N1 N 0.5034(4) 0.72305(17) 0.85828(18) 0.0437(7) Uani 1 1 d D . . . .
H1 H 0.591737 0.731376 0.887400 0.052 Uiso 0.350(3) 1 calc R U P A -1
H1' H 0.583166 0.710900 0.898006 0.052 Uiso 0.150(3) 1 calc R U P A -2
N2 N 0.4698(3) 0.51427(16) 1.13468(17) 0.0302(5) Uani 1 1 d . . . B 2
C1 C 0.5165(12) 0.8856(5) 0.8508(6) 0.073(3) Uani 0.350(3) 1 d D . P A -1
H1A H 0.486069 0.934375 0.810197 0.110 Uiso 0.350(3) 1 calc R U P A -1
H1B H 0.481220 0.890069 0.912832 0.110 Uiso 0.350(3) 1 calc R U P A -1
H1C H 0.618684 0.883371 0.863071 0.110 Uiso 0.350(3) 1 calc R U P A -1
C2 C 0.4560(6) 0.8011(3) 0.7948(3) 0.0454(12) Uani 0.700(7) 1 d D . P A -1
H2A H 0.352740 0.803460 0.781530 0.054 Uiso 0.700(7) 1 calc R U P A -1
H2B H 0.490498 0.796748 0.731662 0.054 Uiso 0.700(7) 1 calc R U P A -1
C1' C 0.5165(12) 0.8856(5) 0.8508(6) 0.073(3) Uani 0.150(3) 1 d D . P A -2
H1'1 H 0.551600 0.932486 0.816220 0.110 Uiso 0.150(3) 1 calc R U P A -2
H1'2 H 0.414641 0.889394 0.844562 0.110 Uiso 0.150(3) 1 calc R U P A -2
H1'3 H 0.557674 0.887730 0.919774 0.110 Uiso 0.150(3) 1 calc R U P A -2
C2' C 0.5595(15) 0.7964(5) 0.8030(8) 0.0454(12) Uani 0.300(7) 1 d D . P A -2
H2'1 H 0.518792 0.793938 0.733136 0.054 Uiso 0.300(7) 1 calc R U P A -2
H2'2 H 0.662282 0.792269 0.808588 0.054 Uiso 0.300(7) 1 calc R U P A -2
C3 C 0.4099(4) 0.7276(2) 0.9349(2) 0.0471(9) Uani 1 1 d . . . . .
H3A H 0.311303 0.729016 0.902773 0.057 Uiso 1 1 calc R U . . .
H3B H 0.429266 0.780038 0.972497 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4312(3) 0.6531(2) 1.0048(2) 0.0342(7) Uani 1 1 d . . . . .
C5 C 0.3318(4) 0.5891(2) 1.0005(2) 0.0412(8) Uani 1 1 d . . . . .
H5 H 0.249466 0.591544 0.953561 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3537(3) 0.5212(2) 1.0655(2) 0.0379(7) Uani 1 1 d . . . . .
H6 H 0.284875 0.478574 1.061190 0.045 Uiso 1 1 calc R U . B 2
C7 C 0.5663(4) 0.5765(2) 1.1392(2) 0.0407(8) Uani 1 1 d . . . . .
H7 H 0.647683 0.572641 1.186971 0.049 Uiso 1 1 calc R U . B 2
C8 C 0.5514(4) 0.6464(2) 1.0765(2) 0.0400(7) Uani 1 1 d . . . . .
H8 H 0.621310 0.688456 1.082363 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0155(4) 0.6312(3) 0.6989(3) 0.0535(10) Uani 1 1 d . . . . .
H9A H -0.029211 0.681169 0.665243 0.064 Uiso 1 1 calc R U . . .
H9B H -0.029705 0.581381 0.665120 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1712(3) 0.6309(2) 0.6859(2) 0.0374(7) Uani 1 1 d . . . . .
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'
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O1 175.67(13) 6_657 .
O1 Cd1 N2 88.74(8) 6_657 2_564
O1 Cd1 N2 87.98(9) . 2_564
O1 Cd1 N2 87.98(9) 6_657 5_667
O1 Cd1 N2 88.74(8) . 5_667
O1 Cd1 N1 86.42(10) 6_657 6_657
O1 Cd1 N1 97.02(10) . 6_657
O1 Cd1 N1 97.02(10) 6_657 .
O1 Cd1 N1 86.42(10) . .
N2 Cd1 N1 173.44(9) 2_564 .
N2 Cd1 N1 102.04(9) 5_667 .
N1 Cd1 N1 75.28(12) 6_657 .
C10 O1 Cd1 121.3(2) . .
C3 N1 C2' 127.9(4) . .
C3 N1 C2 101.9(3) . .
C3 N1 Cd1 121.3(2) . .
C2' N1 Cd1 105.5(4) . .
C2 N1 Cd1 108.3(2) . .
C7 N2 C6 117.3(3) . .
C7 N2 Cd1 120.9(2) . 5_667
C6 N2 Cd1 121.7(2) . 5_667
N1 C2 C1 110.1(4) . .
N1 C2' C1' 108.8(5) . .
N1 C3 C4 112.1(3) . .
C5 C4 C8 117.4(3) . .
C5 C4 C3 121.2(3) . .
C8 C4 C3 121.3(3) . .
C4 C5 C6 120.2(3) . .
N2 C6 C5 122.6(3) . .
N2 C7 C8 123.2(3) . .
C7 C8 C4 119.2(3) . .
C9 C9 C10 117.1(4) 6_557 .
O2 C10 O1 125.5(3) . .
O2 C10 C9 117.0(3) . .
O1 C10 C9 117.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.303(2) 6_657
Cd1 O1 2.303(2) .
Cd1 N2 2.383(2) 2_564
Cd1 N2 2.383(2) 5_667
Cd1 N1 2.407(3) 6_657
Cd1 N1 2.407(3) .
O1 C10 1.255(4) .
O2 C10 1.239(4) .
N1 C3 1.475(4) .
N1 C2' 1.515(8) .
N1 C2 1.523(5) .
N2 C7 1.332(4) .
N2 C6 1.338(4) .
C1 C2 1.588(9) .
C1' C2' 1.620(10) .
C3 C4 1.498(4) .
C4 C5 1.371(5) .
C4 C8 1.385(5) .
C5 C6 1.378(5) .
C7 C8 1.382(5) .
C9 C9 1.468(7) 6_557
C9 C10 1.518(4) .
