Two new Cd^II^ and Zn^II^ coordination polymers incorporating 1-aminobenzene-3,4,5-tricarboxylic acid: synthesis, crystal structure and characterization
Shao, Zhi-Chao; Meng, Xiang-Ru; Hou, Hong-Wei; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619009227

data_2021708
_publ_section_title
;
 Two new Cd^II^ and Zn^II^ coordination polymers incorporating
 1-aminobenzene-3,4,5-tricarboxylic acid: synthesis, crystal structure and
 characterization
;
_journal_coeditor_code           CU3148
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619009227
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn3 (C9 H4 N O6)2 (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C18 H14 N2 O15 Zn3, 2(H2 O)'
_chemical_formula_sum            'C18 H18 N2 O17 Zn3'
_chemical_formula_weight         730.45
_chemical_name_systematic
;
Poly[[bis(\m~5~-1-aminobenzene-3,4,5-tricarboxylato)triaquatrizinc(II)]
dihydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.6200(10)
_cell_angle_beta                 95.8600(10)
_cell_angle_gamma                99.1500(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2480(3)
_cell_length_b                   9.3135(3)
_cell_length_c                   17.2244(6)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.28
_cell_volume                     1108.83(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37612
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.281
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.942
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0360P)^2^+1.9472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                4499
_reflns_number_total             5127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3148sup1.cif
_cod_data_source_block           II
_cod_database_code               2021708
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.712
_shelx_hkl_checksum              44293
_shelx_res_checksum              30724
_cod_database_fobs_code 2021708