Polymeric poly[[decaaquabis(μ~6~-1,8-disulfonato-9<i>H</i>-carbazole-3,6-dicarboxylato)di-μ~3~-hydroxy-pentazinc] decahydrate]
Yu, Jiamei; Wang, De-Chao; Wang, Bin; IUCrData 4 (2019) x190667–; doi:10.1107/S2414314619006679

data_1551059
_publ_section_title
;
 Polymeric
 poly[[decaaquabis(\m~6~-1,8-disulfonato-9<i>H</i>-carbazole-3,6-dicarboxylato)di-\m~3~-hydroxy-pentazinc]
 decahydrate]
;
_journal_coeditor_code           TK4056
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x190667
_journal_paper_doi               10.1107/S2414314619006679
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Zn5 (C14 H5 N O10 S2)2 (O H)2 (H2 O)10]'
_chemical_formula_moiety         'C28 H32 N2 O32 S4 Zn5'
_chemical_formula_sum            'C28 H32 N2 O32 S4 Zn5'
_chemical_formula_weight         1363.64
_chemical_name_systematic
'Poly[[decaaquabis(\m~6~-1,8-disulfonato-9<i>H</i>-carbazole-3,6-dicarboxylato)di-\m~3~-hydroxy-pentazinc] decahydrate]'
_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-2013
_cell_angle_alpha                74.215(4)
_cell_angle_beta                 78.085(4)
_cell_angle_gamma                85.178(4)
_cell_formula_units_Z            1
_cell_length_a                   7.3573(3)
_cell_length_b                   11.2345(5)
_cell_length_c                   12.9215(5)
_cell_measurement_reflns_used    3065
_cell_measurement_temperature    288.90(10)
_cell_measurement_theta_max      74.2610
_cell_measurement_theta_min      4.0620
_cell_volume                     1005.17(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Gruene <i>et al.</i>,  2014)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      288.90(10)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6682
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.630
_diffrn_reflns_theta_min         3.622
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.821
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.7146P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                3348
_reflns_number_total             3966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4056sup1.cif
_cod_data_source_block           I
_cod_database_code               1551059
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.808
_shelx_hkl_checksum              60401
_shelx_res_checksum              79767
_shelxl_version_number           20.13
_cod_database_fobs_code 1551059