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_7213970
_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         'C24 H32 Cd2 N4 O14 S2, 2(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C26 H46 Cd2 N4 O19 S2'
_chemical_formula_weight         1007.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.684(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9901(15)
_cell_length_b                   13.5567(12)
_cell_length_c                   15.6762(16)
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.9400
_cell_measurement_theta_min      3.2560
_cell_volume                     3821.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_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    0.1156
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.6959
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.889
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         22077
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0993
_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^)+(0.1087P)^2^+48.2089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2354
_refine_ls_wR_factor_ref         0.2610
_reflns_number_gt                14756
_reflns_number_total             22077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42360c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7213970