Three new Zn^II^ coordination polymers constructed from a semi-rigid tricarboxylic acid: structural changes caused by flexibility and luminescence sensing for hexavalent chromate anions
An, Yanyan; Lu, Liping; Zhu, Miaoli; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619011069

data_2021748
_publ_section_title
;
 Three new Zn^II^ coordination polymers constructed from a semi-rigid
 tricarboxylic acid: structural changes caused by flexibility and
 luminescence sensing for hexavalent chromate anions
;
_journal_coeditor_code           SK3729
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619011069
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Zn6 (C16 H10 O7)2 (C16 H9 O7)2 (O H)2 (H2 O)5], 3H2 O'
_chemical_formula_moiety         'C64 H50 O35 Zn6, 3(H2 O)'
_chemical_formula_sum            'C64 H56 O38 Zn6'
_chemical_formula_weight         1825.30
_chemical_name_systematic
;
\
Poly[[pentaaquabis[\m~3~-5-(4-carboxybenzyloxy)isophthalato]bis[\m~6~-5-(4-\
carboxylatobenzyloxy)isophthalato]di-\m~3~-hydroxido-hexazinc(II)]
trihydrate]
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.232(2)
_cell_angle_beta                 94.712(2)
_cell_angle_gamma                100.804(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1726(8)
_cell_length_b                   17.3565(12)
_cell_length_c                   18.1282(12)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.02
_cell_volume                     3281.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51284
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.731
_refine_diff_density_min         -1.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         11623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+7.2292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                10655
_reflns_number_total             11623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3729sup1.cif
_cod_data_source_block           I
_cod_database_code               2021748
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.805
_shelx_hkl_checksum              93513
_shelx_res_checksum              39914
_cod_database_fobs_code 2021748