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_2022356
_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          '[Cu3 Br3 (C19 H28 N1 O5) (O H)]'
_chemical_formula_moiety         'C19 H29 Br3 Cu3 N O6'
_chemical_formula_sum            'C19 H29 Br3 Cu3 N O6'
_chemical_formula_weight         797.78
_chemical_name_systematic
Poly[\m~3~-bromido-\m~2~-bromido-bromido-\m~3~-hydroxido-{\m~4~-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}tricopper(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.505(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0572(7)
_cell_length_b                   10.6773(8)
_cell_length_c                   26.743(2)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.31
_cell_volume                     2574.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2015)
;
_computing_publication_material
;
SHELXTL (Bruker, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21720
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.055
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.146
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.3
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.456
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0433
_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^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                4679
_reflns_number_total             5829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3146sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2022355--2022357.cif.'
_cod_original_cell_volume        2574.3(4)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2022356
_cod_database_fobs_code          2022356
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.329
_shelx_hkl_checksum              9239
_shelx_res_checksum              69023