Effect of metal ion substitution on the catalytic activity of a pentanuclear metal complex.
Akai, Takuya; Kondo, Mio; Lee, Sze Koon; Izu, Hitoshi; Enomoto, Takafumi; Okamura, Masaya; Saga, Yutaka; Masaoka, Shigeyuki; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1384–1387; doi:10.1039/c9dt04684d

data_7703666
_publ_section_title
;
 Effect of metal ion substitution on the catalytic activity of a
 pentanuclear metal complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1384
_journal_page_last               1387
_journal_paper_doi               10.1039/c9dt04684d
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C78 H55 Co5 N24 O, 3(B F4), 2(C4 H4 O), C2 H3 N, O H2'
_chemical_formula_sum            'C88 H80 B3 Co5 F12 N25 O4'
_chemical_formula_weight         2106.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-06T17:54:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-09-24 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2146(6)
_cell_length_b                   22.3485(8)
_cell_length_c                   26.8017(12)
_cell_measurement_reflns_used    13016
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.422
_cell_measurement_theta_min      2.282
_cell_measurement_wavelength     0.71073
_cell_volume                     8910.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -58.00  17.00   0.25    5.00    --   13.76 -31.00  24.00  300
  2  \w     -8.00  88.00   0.25    5.00    --   13.76  31.00-175.00  384
  3  \w    -89.00 -53.00   0.25    5.00    --   -9.86 179.00-150.00  144
  4  \w    -87.00 -59.00   0.25    5.00    --   -9.86 179.00-180.00  112
  5  \w     -7.00  20.00   0.25    5.00    --   13.76  57.00  30.00  108
  6  \w     50.00  86.00   0.25    5.00    --   13.76  57.00  30.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0407151000
_diffrn_orient_matrix_UB_12      -0.0030954000
_diffrn_orient_matrix_UB_13      0.0086779000
_diffrn_orient_matrix_UB_21      -0.0241237000
_diffrn_orient_matrix_UB_22      0.0121809000
_diffrn_orient_matrix_UB_23      -0.0232892000
_diffrn_orient_matrix_UB_31      -0.0057893000
_diffrn_orient_matrix_UB_32      -0.0291528000
_diffrn_orient_matrix_UB_33      -0.0107079000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.4248
_diffrn_reflns_theta_max         27.4826
_diffrn_reflns_theta_min         2.0560
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         20425
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+19.1711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.228
_reflns_Friedel_coverage         0
_reflns_number_gt                11218
_reflns_number_total             20425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04684d2.cif
_cod_data_source_block           Co_5_OH_bpp_6_BF4_3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703666
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_oxdiff_exptl_absorpt_empirical_full_max 1.387
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              18209