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_2022355
_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
'[Cu4 Br (C19 H28 N1 O5)2 (N O3)2 (O H)2 (C H4 O) (H2 O1)] N O3'
_chemical_formula_moiety         'C39 H64 Br Cu4 N4 O20 +, N O3 -'
_chemical_formula_sum            'C39 H64 Br Cu4 N5 O23'
_chemical_formula_weight         1305.02
_chemical_name_systematic
'<i>catena</i>-Poly[[[aqua-\m~2~-bromido-di-\m~3~-hydroxido-methanoldinitratotetracopper(II)]-bis{\m~4~-5-[2-(tripropylazaniumyl)ethoxy]benzene-1,3-dicarboxylato}] nitrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                89.116(3)
_cell_angle_beta                 87.262(3)
_cell_angle_gamma                89.258(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4872(13)
_cell_length_b                   10.7297(14)
_cell_length_c                   25.920(2)
_cell_measurement_reflns_used    3991
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.32
_cell_volume                     2635.0(5)
_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 0.987
_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  0.0925
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22593
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.044
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0372P)^2^+1.0708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                7239
_reflns_number_total             10238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3146sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2022355--2022357.cif.'
_cod_original_cell_volume        2635.0(6)
_cod_database_code               2022355
_cod_database_fobs_code          2022355
_shelx_estimated_absorpt_t_min   0.549
_shelx_estimated_absorpt_t_max   0.617
_shelx_hkl_checksum              55290
_shelx_res_checksum              74806