Design and synthesis of three new copper coordination polymers: efficient degradation of an organic dye at alkaline pH.
Liu, Xiaxia; Lu, Liping; Zhu, Miaoli; Englert, Ulli; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt02463a

data_7708314
_publ_section_title
;
 Design and synthesis of three new copper coordination polymers: efficient
 degradation of an organic dye at alkaline pH.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02463a
_journal_year                    2021
_chemical_formula_moiety         'C64 H56 Cu3 N6 O31'
_chemical_formula_sum            'C64 H56 Cu3 N6 O31'
_chemical_formula_weight         1595.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                108.546(4)
_cell_angle_beta                 91.177(5)
_cell_angle_gamma                106.531(5)
_cell_formula_units_Z            2
_cell_length_a                   11.105(3)
_cell_length_b                   14.464(4)
_cell_length_c                   21.847(6)
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.42
_cell_volume                     3165.5(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         0.990
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6258
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       lump
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         11805
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0822P)^2^+8.4573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8881
_reflns_number_total             11805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02463a2.cif
_cod_data_source_block           LX-Cu
_cod_original_cell_volume        3165.7(16)
_cod_database_code               7708314
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.810
_shelx_res_checksum              46563