Solution behavior and magnetic properties of a novel nonanuclear copper(ii) cluster
Ji, Bao-Qian; Jagodič, Marko; Ma, Hui-Yan; Su, Hai-Feng; Li, Yun-Wu; Tung, Chen-Ho; Sun, Di; New Journal of Chemistry 42 (2018) 17884–; doi:10.1039/C8NJ04230F

data_7057782
_publ_section_title
;
 Solution behavior and magnetic properties of a novel nonanuclear
 copper(ii) cluster
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17884
_journal_paper_doi               10.1039/C8NJ04230F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C77 H96 Cu9 N28 O22'
_chemical_formula_weight         2337.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.253(5)
_cell_angle_beta                 87.947(5)
_cell_angle_gamma                108.482(5)
_cell_formula_units_Z            2
_cell_length_a                   13.976(6)
_cell_length_b                   14.608(6)
_cell_length_c                   24.623(10)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.670
_cell_measurement_theta_min      4.494
_cell_volume                     4763(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc.,2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.1784
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50205
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.709
_diffrn_source                   Sealed-tube
_exptl_absorpt_coefficient_mu    2.050
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             2382
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         16755
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0794P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7314
_reflns_number_total             16755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04230f2.cif
_cod_data_source_block           Cu9
_cod_depositor_comments
'Adding full bibliography for 7057781--7057782.cif.'
_cod_database_code               7057782
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.853
_shelxl_version_number           2013-4
_shelx_res_checksum              54650