Three coordination polymers built by quaternary-ammonium-modified isophthalic acid
Wang, Li-Fei; Liu, Xing-Gui; Meng, Mei-Mei; Xu, Yong-Kai; Zhu, Rui; Zhang, Rui; Lu, Zhen-Zhong; Huang, Wei; Acta Crystallographica Section C 77 (2021) 221–226; doi:10.1107/S2053229621003296

data_2022357
_publ_section_title
;
 Three coordination polymers built by quaternary-ammonium-modified
 isophthalic acid
;
_journal_coeditor_code           OV3146
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              221
_journal_page_last               226
_journal_paper_doi               10.1107/S2053229621003296
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn Br (C19 H28 N O5)]'
_chemical_formula_moiety         'C19 H28 Br N O5 Zn'
_chemical_formula_sum            'C19 H28 Br N O5 Zn'
_chemical_formula_weight         495.70
_chemical_name_systematic
Poly[bromido{\m~3~-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}zinc(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.813(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5479(7)
_cell_length_b                   14.7949(10)
_cell_length_c                   12.3782(9)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    290
_cell_measurement_theta_max      34.176
_cell_measurement_theta_min      2.164
_cell_volume                     2083.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.746
_diffrn_reflns_theta_min         2.621
_exptl_absorpt_coefficient_mu    3.125
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.717
_refine_diff_density_min         -1.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0355
_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/[\s^2^(Fo^2^)+(0.0492P)^2^+2.8010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3523
_reflns_number_total             3966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3146sup1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 2022355--2022357.cif.'
_cod_database_code               2022357
_cod_database_fobs_code          2022357
_shelx_estimated_absorpt_t_min   0.408
_shelx_estimated_absorpt_t_max   0.560
_shelx_hkl_checksum              96525
_shelx_res_checksum              32813