Planar trinuclear complexes with linear arrays of metal ions
Terashima, Shotaro; Newton, Graham N.; Shiga, Takuya; Oshio, Hiroki; Inorganic Chemistry Frontiers 2 (2015) 125–; doi:10.1039/C4QI00172A

data_4348342
_publ_section_title
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 Planar trinuclear complexes with linear arrays of metal ions
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_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              125
_journal_paper_doi               10.1039/C4QI00172A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C32 H20 B2 Cu3 F8 N12'
_chemical_formula_sum            'C32 H20 B2 Cu3 F8 N12'
_chemical_formula_weight         936.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-08-22 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.262(11)
_cell_length_b                   23.89(4)
_cell_length_c                   11.132(19)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.643
_cell_measurement_theta_min      3.1805
_cell_volume                     1613(5)
_computing_cell_refinement       'Buruker SMART'
_computing_data_collection       'Buruker SMART'
_computing_data_reduction        'Buruker SAINT'
_computing_molecular_graphics    'Buruker SHELXTL'
_computing_publication_material  'Buruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Buruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7374
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.705
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.8207
_exptl_absorpt_correction_T_min  0.4262
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0868
_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^)+(0.0913P)^2^+12.9697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2389
_reflns_number_total             2981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00172a2.cif
_cod_data_source_block           Comp1_Cu3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1612(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348342
_shelx_estimated_absorpt_t_min   0.426
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2013-4
_shelx_res_checksum              77942
_shelx_hkl_checksum              5867