Bimetallic Cobalt-Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation.
Clouston, Laura J.; Bernales, Varinia; Carlson, Rebecca K.; Gagliardi, Laura; Lu, Connie C.; Inorganic chemistry 54 (2015) 9263–9270; doi:10.1021/acs.inorgchem.5b00983

data_4343502
_publ_section_title
;
 Bimetallic Cobalt-Dinitrogen Complexes: Impact of the Supporting Metal on
 N2 Activation.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9263
_journal_page_last               9270
_journal_paper_doi               10.1021/acs.inorgchem.5b00983
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C39 H60 Co N6 P3 V, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C61 H104 Co K N8 O7 P3 V'
_chemical_formula_weight         1303.4
_chemical_name_common            CoVN2[K(crypt)]
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   63.552(2)
_cell_length_b                   11.0817(4)
_cell_length_c                   18.9917(7)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.32
_cell_measurement_theta_min      2.78
_cell_volume                     13375.2(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99998
_diffrn_reflns_theta_full        74.71
_diffrn_reflns_theta_max         74.71
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    4.785
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_correction_T_min  0.4331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.047(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1476
_refine_ls_number_reflns         25425
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                22340
_reflns_number_total             25425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00983_si_001.cif
_cod_data_source_block           14097z_compound_2
_cod_depositor_comments
'Adding full bibliography for 4343501--4343503.cif.'
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_original_formula_sum        'C61 H104 Co1 K1 N8 O7 P3 V1'
_cod_database_code               4343502