Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2, CO, and H(+)
Shaffer, David W.; Johnson, Samantha I.; Rheingold, Arnold L.; Ziller, Joseph W.; Goddard, 3rd, William A; Nielsen, Robert J.; Yang, Jenny Y.; Inorganic chemistry  (2014) 141203160549001–; doi:10.1021/ic5021725

data_4341826
_publ_section_title
;
 Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2,
 CO, and H(+)
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141203160549001
_journal_paper_doi               10.1021/ic5021725
_journal_year                    2014
_chemical_formula_sum            'C26 H46 B Co F4 N P2'
_chemical_formula_weight         580.32
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.5946(19)
_cell_angle_beta                 93.9705(17)
_cell_angle_gamma                90.0638(17)
_cell_formula_units_Z            8
_cell_length_a                   11.9513(18)
_cell_length_b                   15.225(2)
_cell_length_c                   32.953(5)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.28
_cell_volume                     5981.4(15)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.1-1, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 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  0.0755
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            63394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.239
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.817
_refine_diff_density_min         -3.823
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         24252
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1582P)^2^+47.5895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2783
_refine_ls_wR_factor_ref         0.3216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15841
_reflns_number_total             24252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5021725_si_005.cif
_cod_data_source_block           jyy16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5981.3(16)
_cod_database_code               4341826
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2014-2
_shelx_res_checksum              43323
_shelx_hkl_checksum              90416