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_7708315
_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         'C70 H54 Cu3 N12 O28'
_chemical_formula_sum            'C70 H54 Cu3 N12 O28'
_chemical_formula_weight         1701.87
_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                100.887(2)
_cell_angle_beta                 101.653(2)
_cell_angle_gamma                102.100(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0926(8)
_cell_length_b                   11.8130(10)
_cell_length_c                   13.5433(11)
_cell_measurement_reflns_used    6834
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.91
_cell_volume                     1649.2(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.965
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12939
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.908
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.063
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       bulk
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.760
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0907P)^2^+6.9369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4684
_reflns_number_total             5931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02463a2.cif
_cod_data_source_block           LX-Cu-B
_cod_database_code               7708315
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              11901