Crystal structure of catena-poly[aqua-(μ4-4,4′-(pyridine-3,5-diyl)dibenzoato-κ4 O,O′:O′′:O′′′)zinc(II)], C19H13NO5Zn
Fang, Hui-Long; Zhu, Li-Zhi; Li, Biao; Wang, Jun-Jie; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1123–1124; doi:10.1515/ncrs-2020-0197

data_8105396
_publ_section_title
;
 Crystal structure of
 catena-poly[aqua-(\m4-4,4&#x2032;-(pyridine-3,5-diyl)dibenzoato-\k4
 O,O&#x2032;:O&#x2032;&#x2032;:O&#x2032;&#x2032;&#x2032;)zinc(II)],
 C19H13NO5Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1123
_journal_page_last               1124
_journal_paper_doi               10.1515/ncrs-2020-0197
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C19 H13 N O5 Zn'
_chemical_formula_sum            'C19 H13 N O5 Zn'
_chemical_formula_weight         400.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 100.449(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7294(5)
_cell_length_b                   6.4985(2)
_cell_length_c                   7.1414(2)
_cell_measurement_reflns_used    1511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3085
_cell_measurement_theta_min      2.8946
_cell_volume                     763.51(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46) [1]
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46) [1]
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46) [1]
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -51.00   46.00   1.0000   13.9500
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -77.0000  150.0000 97

  2 omega   -1.00   42.00   1.0000   13.9500
omega____ theta____ kappa____ phi______ frames
    -      -18.8892   77.0000  -60.0000 43

  3 omega  -42.00   -9.00   1.0000   13.9500
omega____ theta____ kappa____ phi______ frames
    -      -18.8892   77.0000    0.0000 33

  4 omega    2.00   47.00   1.0000   13.9500
omega____ theta____ kappa____ phi______ frames
    -      -18.8892   77.0000    0.0000 45

  5 omega  -18.00   19.00   1.0000   13.9500
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -99.0000   60.0000 37
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0178434000
_diffrn_orient_matrix_UB_12      0.0926284000
_diffrn_orient_matrix_UB_13      0.0402628000
_diffrn_orient_matrix_UB_21      -0.0387465000
_diffrn_orient_matrix_UB_22      0.0353202000
_diffrn_orient_matrix_UB_23      0.0130316000
_diffrn_orient_matrix_UB_31      0.0062835000
_diffrn_orient_matrix_UB_32      -0.0456334000
_diffrn_orient_matrix_UB_33      0.0917071000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3268
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.135
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.3360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1342
_reflns_number_total             1553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0197_suppl.cif
_cod_data_source_block           zn
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               8105396
_chemical_oxdiff_formula         'C H O N Zn'
_chemical_oxdiff_usercomment     HJY8.22-243
_shelx_estimated_absorpt_t_max   0.880
_shelx_estimated_absorpt_t_min   0.827
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10)
;