Water linked 3D coordination polymers: Syntheses, structures and applications
Singh, Suryabhan; Bhim, Anupam; Journal of Solid State Chemistry 244 (2016) 151–159; doi:10.1016/j.jssc.2016.09.025

data_1561330
_publ_section_title
;
 Water linked 3D coordination polymers: Syntheses, structures and
 applications
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               159
_journal_paper_doi               10.1016/j.jssc.2016.09.025
_journal_volume                  244
_journal_year                    2016
_chemical_formula_sum            'C37 H20 O14 Pb2 S2'
_chemical_formula_weight         1167.05
_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_cell_setting           triclinic
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                66.960(5)
_cell_angle_beta                 78.305(4)
_cell_angle_gamma                81.581(4)
_cell_formula_units_Z            1
_cell_length_a                   6.5980(3)
_cell_length_b                   11.2888(6)
_cell_length_c                   12.4352(6)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2090
_cell_measurement_theta_min      3.1110
_cell_volume                     832.32(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_min         3.125
_exptl_absorpt_coefficient_mu    10.303
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             550
_exptl_crystal_recrystallization_method 'DMF and Water'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.964
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+2.0101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3667
_reflns_number_total             3888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cif-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        832.33(8)
_cod_database_code               1561330
_shelxl_version_number           2014-3
_shelx_res_checksum              61984
_shelx_hkl_checksum              63935