Polynuclear CdIIPolymers: Crystal Structures, Topologies, and the Photodegradation for Organic Dye Contaminants
Liu, Lu; Ding, Jie; Huang, Chao; Li, Ming; Hou, Hongwei; Fan, Yaoting; Crystal Growth & Design 14 (2014) 3035–; doi:10.1021/cg500295r

data_4510556
_publ_section_title
;
 Polynuclear CdIIPolymers: Crystal Structures, Topologies, and the
 Photodegradation for Organic Dye Contaminants
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3035
_journal_paper_doi               10.1021/cg500295r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
'C70 H42 Cd3 N6 O14 S2, 2(C O0.50), 2(C O0.50), 2(O0.25)'
_chemical_formula_sum            'C74 H61 Cd3 N6 O17.5 S2'
_chemical_formula_weight         1715.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.16(3)
_cell_angle_beta                 104.51(3)
_cell_angle_gamma                114.40(3)
_cell_formula_units_Z            1
_cell_length_a                   12.072(2)
_cell_length_b                   14.124(3)
_cell_length_c                   14.338(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1980.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17370
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabas
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             863
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     597
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1161P)^2^+6.2838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                6379
_reflns_number_total             7346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500295r_si_002.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 4510554--4510557.cif.'
_cod_original_cell_volume        1980.2(7)
_cod_original_formula_sum        'C74 H61 Cd3 N6 O17.50 S2'
_cod_database_code               4510556