Hydrogen-bonding Tuned Hydroxo-bridged Tetra-copper Cu4(bipy)4-cluster Supramolecular Network to Layer Coordination Polymer
Zhang, Jian; Chen, Yang-Yang; Tan, Chunhong; Ma, Xiao; Wang, Xiao-Feng; Ou, Guang Chuan; CrystEngComm  (2020) –; doi:10.1039/D0CE00985G

data_7240845
_publ_section_title
;
 Hydrogen-bonding Tuned Hydroxo-bridged Tetra-copper Cu4(bipy)4-cluster
 Supramolecular Network to Layer Coordination Polymer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00985G
_journal_year                    2020
_chemical_formula_sum            'C28 H42 Cu2 N4 O16'
_chemical_formula_weight         817.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-03 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.014(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.609(5)
_cell_length_b                   16.984(5)
_cell_length_c                   13.707(4)
_cell_measurement_reflns_used    11293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0560
_cell_volume                     3633.1(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36818
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.056
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   ?'Multi-scan'
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            'Deep blue'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1725P)^2^+0.2971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7190
_reflns_number_total             8317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00985g2.cif
_cod_data_source_block           3
_cod_original_cell_volume        3633.0(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240845
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              88546