A triple-triangle cluster derived from a simple tridentate ligand
Shiga, Takuya; Okawa, Natsumi; Oshio, Hiroki; Dalton Transactions  (2019) –; doi:10.1039/C9DT03232K

data_7701807
_publ_section_title
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 A triple-triangle cluster derived from a simple tridentate ligand
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03232K
_journal_year                    2019
_chemical_formula_moiety         'C138 H97 Fe7 N30 O14, 4(B F4) [+ solvent]'
_chemical_formula_sum            'C138 H97 B4 F16 Fe7 N30 O14'
_chemical_formula_weight         3137.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
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2019-08-01 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.366(2)
_cell_length_b                   21.3000(16)
_cell_length_c                   25.0526(19)
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.22
_cell_volume                     16465(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0502
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.162
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       columnar
_exptl_crystal_F_000             6372
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         18763
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+50.4462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10944
_reflns_number_total             18763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03232k2.cif
_cod_data_source_block           platon_Fe7
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701807
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              40120
_shelx_fab_checksum              2294