Assembly of three stable POM-based pillar-layer CuIcoordination polymers with visible light driven photocatalytic properties
Lu, Xin-Xin; Luo, Yu-Hui; Liu, Yu-Shuang; Ma, Wen-Wen; Xu, Yan; Zhang, Hong; CrystEngComm 18 (2016) 3650–; doi:10.1039/C6CE00332J

data_7225137
_publ_section_title
;
 Assembly of three stable POM-based pillar-layer CuIcoordination polymers
 with visible light driven photocatalytic properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3650
_journal_paper_doi               10.1039/C6CE00332J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         Cu(I)12Cl(trz)8[PMo12O40]
_chemical_formula_sum            'C16 H16 Cl Cu12 Mo12 N24 O40 P'
_chemical_formula_weight         3164.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-30 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.431(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.436(2)
_cell_length_b                   14.520(2)
_cell_length_c                   14.457(3)
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.424
_cell_measurement_theta_min      2.34
_cell_volume                     3123.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         1.960
_exptl_absorpt_coefficient_mu    6.482
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.365
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+67.7684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3271
_reflns_number_total             4072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00332j2.cif
_cod_data_source_block           y
_cod_depositor_comments
'Adding full bibliography for 7225136--7225137.cif.'
_cod_database_code               7225137
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.357
_shelx_res_checksum              72985