A three-dimensional coordination polymer of 3-(3,5-dicarboxybenzyloxy)benzoic acid with zinc
Patra, Ranjan; Goldberg, Israel; Acta Crystallographica Section C 69 (2013) 819–821; doi:10.1107/S0108270113017204

data_2019098
_publ_section_title
;
 A three-dimensional coordination polymer of
 3-(3,5-dicarboxybenzyloxy)benzoic acid with zinc
;
_journal_coeditor_code           SK3498
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              819
_journal_page_last               821
_journal_paper_doi               10.1107/S0108270113017204
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn2 (C16 H9 O7) (O H) (C3 H7 N O)]'
_chemical_formula_moiety         'C19 H17 N O9 Zn2'
_chemical_formula_sum            'C19 H17 N O9 Zn2'
_chemical_formula_weight         534.12
_chemical_name_systematic
Poly[[\m~6~-3-(3,5-dicarboxylatobenzyloxy)benzoato](dimethylformamide)-\m-hydroxido-dizinc(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.6150(10)
_cell_angle_gamma                101.8840(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7417(2)
_cell_length_b                   10.8543(3)
_cell_length_c                   12.5527(3)
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_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.04
_cell_volume                     969.62(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX DUO area-detector'
_diffrn_measurement_method       '1\% \w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.041
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.150
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_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0265P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_original_cell_volume        969.61(4)
_cod_database_code               2019098
_cod_database_fobs_code          2019098
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.703
_shelx_hkl_checksum              22000
_shelx_res_checksum              51630
_shelxl_version_number           .000002012