Construction of Cd(ii) coordination polymers used as catalysts for the photodegradation of organic dyes in polluted water
Li, Duan-Xiu; Ni, Chun-Yan; Chen, Min-Min; Dai, Ming; Zhang, Wen-Hua; Yan, Wen-Yan; Qi, Hai-Xiao; Ren, Zhi-Gang; Lang, Jian-Ping; CrystEngComm 16 (2014) 2158–; doi:10.1039/c3ce42360c

data_7213968
_publ_section_title
;
 Construction of Cd(ii) coordination polymers used as catalysts for the
 photodegradation of organic dyes in polluted water
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2158
_journal_paper_doi               10.1039/c3ce42360c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C48 H52 Cd3 N8 O14 S2, O4 S, 2(H O0.50), H O0.50'
_chemical_formula_sum            'C48 H56 Cd3 N8 O20 S3'
_chemical_formula_weight         1498.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-10-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.070(3)
_cell_length_b                   22.001(4)
_cell_length_c                   20.966(4)
_cell_measurement_reflns_used    25406
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.7606
_cell_measurement_theta_min      2.4541
_cell_volume                     6369(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_correction_T_min  0.4964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+19.0285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                10051
_reflns_number_total             11150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42360c.txt
_cod_data_source_block           1
_cod_original_cell_volume        6370(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7213968