Syntheses of copper‒iodine cluster-based frameworks for photocatalytic degradation of methylene blue
Liu, Juan; Tang, Yu-Huan; Wang, Fei; Zhang, Jian; CrystEngComm 20 (2018) 1232–; doi:10.1039/C7CE02192E

data_7230001
_publ_section_title
;
 Syntheses of copper--iodine cluster-based frameworks for photocatalytic
 degradation of methylene blue
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1232
_journal_paper_doi               10.1039/C7CE02192E
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C6 H5 Cu5 I4 N10'
_chemical_formula_weight         1042.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.313(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9852(2)
_cell_length_b                   17.8187(6)
_cell_length_c                   8.5879(2)
_cell_measurement_reflns_used    2083
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5129
_cell_measurement_theta_min      2.4226
_cell_volume                     1044.32(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3551
_diffrn_reflns_point_group_measured_fraction_full 0.701
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.427
_exptl_absorpt_coefficient_mu    10.933
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details
;
 Flack x determined using 683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.2292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.443
_reflns_Friedel_fraction_full    0.446
_reflns_Friedel_fraction_max     0.446
_reflns_number_gt                2434
_reflns_number_total             3551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02192e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7230001--7230002.cif.'
_cod_database_code               7230001
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58200