Configuring Bonds between First-Row Transition Metals.
Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C.; Accounts of chemical research 48 (2015) 2885–2894; doi:10.1021/acs.accounts.5b00336

data_1540384
_publ_section_title
;
 Configuring Bonds between First-Row Transition Metals.
;
_journal_issue                   11
_journal_name_full               'Accounts of chemical research'
_journal_page_first              2885
_journal_page_last               2894
_journal_paper_doi               10.1021/acs.accounts.5b00336
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         'C41 H63 N5 P3 Co Cr, C24 H20 B, C4 H8 O'
_chemical_formula_sum            'C69 H91 B Co Cr N5 O P3'
_chemical_formula_weight         1221.12
_chemical_name_common            '[CoCrL][BPh4]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8979(4)
_cell_length_b                   14.3708(4)
_cell_length_c                   26.8674(7)
_cell_measurement_reflns_used    8077
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      2.50
_cell_volume                     6816.8(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'normal parabolic mirrors'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52020
_diffrn_reflns_theta_full        66.80
_diffrn_reflns_theta_max         66.80
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    4.214
_exptl_absorpt_correction_T_max  0.6589
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
Platon Squeeze results consisten with one disordered THF molecule per asymmetric unit.
;
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+0.2047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                8652
_reflns_number_total             12029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ar5b00336_si_002.cif
_cod_data_source_block           13303sqz_CoCrL1BPh4
_cod_depositor_comments
'Adding full bibliography for 1540381--1540386.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1540384