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_4510557
_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         '2(C52 H30 Cd3 N2 O15), 3(O)'
_chemical_formula_sum            'C104 H78 Cd6 N4 O33'
_chemical_formula_weight         2586.10
_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                95.54(3)
_cell_angle_beta                 99.90(3)
_cell_angle_gamma                103.17(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3011(19)
_cell_length_b                   13.991(3)
_cell_length_c                   19.562(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2417.2(10)
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18203
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+1.5559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                7222
_reflns_number_total             8968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500295r_si_002.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
'Adding full bibliography for 4510554--4510557.cif.'
_cod_original_cell_volume        2417.1(8)
_cod_database_code               4510557