#------------------------------------------------------------------------------
#$Date: 2023-04-13 15:19:33 +0300 (Thu, 13 Apr 2023) $
#$Revision: 282621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131254.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_7131254
loop_
_publ_author_name
'Mohammed, Abdul Khayum'
'Pena-Sánchez, Pilar'
'Pandikassala, Ajmal'
'Gaber, Safa'
'AlKhoori, Ayesha A.'
'Skorjanc, Tina'
'Polychronopoulou, Kyriaki'
'Kurungot, Sreekumar'
'Gándara, Felipe'
'Shetty, Dinesh'
_publ_section_title
;
 Salicylaldehydate coordinated two-dimensional-conjugated metal--organic
 frameworks
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2608
_journal_page_last               2611
_journal_paper_doi               10.1039/D2CC06283F
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H23 N2 O5 Zn, C2 H3 O2'
_chemical_formula_sum            'C14 H26 N2 O7 Zn'
_chemical_formula_weight         399.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1pz752
_audit_creation_date             2017-07-05
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_audit_update_record
;
2017-10-04 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.785(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0266(3)
_cell_length_b                   16.6464(9)
_cell_length_c                   9.3779(4)
_cell_measurement_reflns_used    2547
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.7880
_cell_measurement_theta_min      3.9920
_cell_volume                     932.13(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.6889
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  71.00   1.00    2.40    --   19.75-178.00  90.00   37
  2  ω      4.00  48.00   1.00    2.40    --   19.75  57.00 -90.00   44
  3  ω    -51.00  92.00   1.00    2.40    --   19.75   0.00-150.00  143
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0651638000
_diffrn_orient_matrix_UB_12      0.0048459000
_diffrn_orient_matrix_UB_13      -0.0570571000
_diffrn_orient_matrix_UB_21      0.0805357000
_diffrn_orient_matrix_UB_22      0.0221359000
_diffrn_orient_matrix_UB_23      0.0462733000
_diffrn_orient_matrix_UB_31      0.0582028000
_diffrn_orient_matrix_UB_32      -0.0360468000
_diffrn_orient_matrix_UB_33      0.0208521000
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4094
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+0.3374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                3271
_reflns_number_total             3363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc06283f2.cif
_cod_data_source_block           zalagtm
_cod_depositor_comments
'Adding full bibliography for 7131251--7131256.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7131254
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C10 H10 N10 O10 Zn1'
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H4 of C4, {H8A,H8B} of C8, H10 of C10, H6 of C6, {H14A,H14B} of C14, H9A of
  C9, H7 of C7, H9 of N9, H3 of C3
 At 1.5 times of:
  {H17A,H17B} of O17, {H16A,H16B} of O16, {H5A,H5B,H5C} of C5, {H15A,H15B} of
  O15, {H1A,H1B,H1C} of C1, {H21A,H21B,H21C} of C21
2.a Rotating group:
 O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B)
2.b Ternary CH refined with riding coordinates:
 N9(H9), C10(H10), C9(H9A)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C14(H14A,H14B)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3)
2.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.796
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.59326(6) 0.43660(3) -0.03962(4) 0.02547(12) Uani 1 1 d . . .
N5 N 0.6147(5) 0.4425(3) -0.2643(3) 0.0312(7) Uani 1 1 d . . .
O15 O 0.2725(4) 0.47920(17) -0.0641(3) 0.0313(6) Uani 1 1 d . . .
H15A H 0.2237 0.4841 -0.1534 0.047 Uiso 1 1 d R . .
H15B H 0.2703 0.5250 -0.0234 0.047 Uiso 1 1 d R . .
O12 O 0.9150(4) 0.39468(18) 0.0031(3) 0.0298(6) Uani 1 1 d . . .
C7 C 0.4504(6) 0.4272(4) -0.5088(4) 0.0397(10) Uani 1 1 d . . .
H7 H 0.3325 0.4074 -0.5735 0.048 Uiso 1 1 calc R . .
N9 N 0.6189(5) 0.40994(19) 0.1935(3) 0.0256(7) Uani 1 1 d . . .
H9 H 0.4930 0.3827 0.2080 0.031 Uiso 1 1 calc R . .
O16 O 0.6968(5) 0.55864(17) -0.0113(3) 0.0353(6) Uani 1 1 d . . .
H16A H 0.8278 0.5618 0.0411 0.053 Uiso 1 1 d R . .
H16B H 0.6015 0.5859 0.0319 0.053 Uiso 1 1 d R . .
O17 O 0.4212(5) 0.32046(16) -0.0753(3) 0.0334(6) Uani 1 1 d . . .
H17A H 0.3464 0.3185 -0.1611 0.050 Uiso 1 1 d R . .
H17B H 0.3281 0.3136 -0.0133 0.050 Uiso 1 1 d R . .
C6 C 0.4506(7) 0.4169(3) -0.3633(4) 0.0392(12) Uani 1 1 d . . .
H6 H 0.3296 0.3906 -0.3324 0.047 Uiso 1 1 calc R . .
O20 O 0.1350(6) 0.5892(2) 0.0985(6) 0.0694(13) Uani 1 1 d . . .
O13 O 1.1680(5) 0.3351(2) 0.1588(4) 0.0448(8) Uani 1 1 d . . .
O18 O 0.4248(5) 0.66905(19) 0.0988(4) 0.0468(8) Uani 1 1 d . . .
C2 C 0.6261(6) 0.4671(3) -0.5586(4) 0.0299(8) Uani 1 1 d . . .
C10 C 0.8112(6) 0.3552(3) 0.2316(4) 0.0281(8) Uani 1 1 d . . .
H10 H 0.8877 0.3708 0.3265 0.034 Uiso 1 1 calc R . .
C19 C 0.2303(7) 0.6550(3) 0.1215(5) 0.0388(9) Uani 1 1 d . . .
C8 C 0.6296(7) 0.4826(2) 0.2830(4) 0.0319(8) Uani 1 1 d . . .
H8A H 0.5038 0.5169 0.2479 0.038 Uiso 1 1 calc R . .
H8B H 0.7656 0.5116 0.2714 0.038 Uiso 1 1 calc R . .
C4 C 0.7835(7) 0.4798(3) -0.3131(4) 0.0388(10) Uani 1 1 d . . .
H4 H 0.9008 0.4984 -0.2467 0.047 Uiso 1 1 calc R . .
C11 C 0.9777(6) 0.3624(2) 0.1231(4) 0.0280(8) Uani 1 1 d . . .
C3 C 0.7939(8) 0.4923(3) -0.4574(5) 0.0402(10) Uani 1 1 d . . .
H3 H 0.9174 0.5183 -0.4857 0.048 Uiso 1 1 calc R . .
C21 C 0.1040(13) 0.7198(4) 0.1884(9) 0.087(3) Uani 1 1 d . . .
H21A H 0.0653 0.7619 0.1195 0.131 Uiso 1 1 calc R . .
H21B H 0.1963 0.7413 0.2711 0.131 Uiso 1 1 calc R . .
H21C H -0.0300 0.6976 0.2172 0.131 Uiso 1 1 calc R . .
C14 C 0.7312(8) 0.2674(3) 0.2405(5) 0.0459(11) Uani 1 1 d . . .
H14A H 0.5687 0.2684 0.2261 0.055 Uiso 1 1 calc R . .
H14B H 0.7770 0.2391 0.1590 0.055 Uiso 1 1 calc R . .
C1 C 1.0423(15) 0.2222(6) 0.4278(10) 0.117(4) Uani 1 1 d . . .
H1A H 1.1341 0.2011 0.3606 0.175 Uiso 1 1 calc R . .
H1B H 1.0587 0.1894 0.5128 0.175 Uiso 1 1 calc R . .
H1C H 1.0878 0.2762 0.4530 0.175 Uiso 1 1 calc R . .
C5 C 0.670(2) 0.1420(5) 0.3631(13) 0.147(5) Uani 1 1 d . . .
H5A H 0.5189 0.1483 0.3176 0.221 Uiso 1 1 calc R . .
H5B H 0.6705 0.1258 0.4613 0.221 Uiso 1 1 calc R . .
H5C H 0.7438 0.1017 0.3130 0.221 Uiso 1 1 calc R . .
C9 C 0.795(3) 0.2220(6) 0.3586(16) 0.196(8) Uani 1 1 d . . .
H9A H 0.7273 0.2525 0.4310 0.236 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.chemmater.8b01698 2018
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
N5 Zn1 N9 168.41(13) . . ?
N5 Zn1 O16 91.34(15) . . ?
N5 Zn1 O17 88.89(14) . . ?
O15 Zn1 N5 93.21(12) . . ?
O15 Zn1 O12 175.21(12) . . ?
O15 Zn1 N9 96.81(11) . . ?
O15 Zn1 O16 86.54(12) . . ?
O15 Zn1 O17 82.44(11) . . ?
O12 Zn1 N5 91.53(11) . . ?
O12 Zn1 N9 78.54(11) . . ?
O12 Zn1 O16 92.69(12) . . ?
O12 Zn1 O17 98.32(11) . . ?
O16 Zn1 N9 95.04(11) . . ?
O16 Zn1 O17 168.97(11) . . ?
O17 Zn1 N9 86.70(11) . . ?
C6 N5 Zn1 122.4(2) . . ?
C4 N5 Zn1 121.0(3) . . ?
C4 N5 C6 116.2(3) . . ?
C11 O12 Zn1 118.8(2) . . ?
C6 C7 C2 119.8(3) . . ?
C10 N9 Zn1 108.0(2) . . ?
C8 N9 Zn1 113.0(2) . . ?
C8 N9 C10 113.4(3) . . ?
N5 C6 C7 123.5(4) . . ?
C7 C2 C8 121.8(3) . 1_554 ?
C3 C2 C7 116.4(4) . . ?
C3 C2 C8 121.8(4) . 1_554 ?
N9 C10 C11 110.8(3) . . ?
N9 C10 C14 110.8(3) . . ?
C11 C10 C14 110.4(4) . . ?
O20 C19 C21 117.2(4) . . ?
O18 C19 O20 124.2(4) . . ?
O18 C19 C21 118.6(5) . . ?
N9 C8 C2 114.6(3) . 1_556 ?
N5 C4 C3 123.3(4) . . ?
O12 C11 C10 119.0(3) . . ?
O13 C11 O12 123.7(4) . . ?
O13 C11 C10 117.4(3) . . ?
C2 C3 C4 120.7(4) . . ?
C9 C14 C10 121.0(5) . . ?
C14 C9 C1 119.7(10) . . ?
C14 C9 C5 114.9(9) . . ?
C5 C9 C1 116.1(9) . . ?
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
Zn1 N5 2.131(3) . ?
Zn1 O15 2.043(3) . ?
Zn1 O12 2.049(3) . ?
Zn1 N9 2.216(3) . ?
Zn1 O16 2.131(3) . ?
Zn1 O17 2.198(3) . ?
N5 C6 1.331(5) . ?
N5 C4 1.325(5) . ?
O12 C11 1.258(5) . ?
C7 C6 1.375(5) . ?
C7 C2 1.384(6) . ?
N9 C10 1.479(5) . ?
N9 C8 1.468(5) . ?
O20 C19 1.242(6) . ?
O13 C11 1.237(5) . ?
O18 C19 1.242(6) . ?
C2 C8 1.511(5) 1_554 ?
C2 C3 1.356(6) . ?
C10 C11 1.527(5) . ?
C10 C14 1.545(6) . ?
C19 C21 1.505(7) . ?
C8 C2 1.511(5) 1_556 ?
C4 C3 1.379(6) . ?
C14 C9 1.353(11) . ?
C1 C9 1.541(15) . ?
C5 C9 1.534(11) . ?
