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_4348343
_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         'C36 H32 N12 Ni3 O4, 2(B F4)'
_chemical_formula_sum            'C36 H32 B2 F8 N12 Ni3 O4'
_chemical_formula_weight         1046.48
_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
_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                 90.374(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.771(4)
_cell_length_b                   14.196(6)
_cell_length_c                   14.513(6)
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.951
_cell_measurement_theta_min      2.5265
_cell_volume                     2013.0(14)
_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 0.990
_diffrn_measured_fraction_theta_max 0.989
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9030
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.007
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_correction_T_min  0.5241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.943
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0827
_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^)+(0.1697P)^2^+0.7027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3024
_reflns_number_total             3711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00172a2.cif
_cod_data_source_block           Comp2_Ni3
_cod_depositor_comments
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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 
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_cod_original_cell_volume        2013.1(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348343
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.866
_shelxl_version_number           2013-4
_shelx_res_checksum              6219
_shelx_hkl_checksum              62451