The molecular and electronic structure of an unusual cobalt NNO pincer ligand complex.
Rajpurohit, Jitendrasingh; Shanmugam, Maheswaran; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7378–7387; doi:10.1039/c9dt00056a

data_7049378
_publ_section_title
;
 The molecular and electronic structure of an unusual cobalt NNO pincer
 ligand complex.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7378
_journal_page_last               7387
_journal_paper_doi               10.1039/c9dt00056a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C46 H75 Co2 N2 O P5), 3(C6 H14)'
_chemical_formula_sum            'C110 H192 Co4 N4 O2 P10'
_chemical_formula_weight         2148.08
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.6386(8)
_cell_angle_beta                 104.4727(9)
_cell_angle_gamma                104.4205(9)
_cell_formula_units_Z            2
_cell_length_a                   15.12491(15)
_cell_length_b                   16.78345(17)
_cell_length_c                   24.6601(3)
_cell_measurement_reflns_used    66170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2940
_cell_measurement_theta_min      2.0040
_cell_volume                     5842.70(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer importe'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            111808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.207
_diffrn_reflns_theta_min         1.863
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       prism
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1223
_refine_ls_number_reflns         34504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.3102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28849
_reflns_number_total             34504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00056a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7049378.cif.'
_cod_original_cell_volume        5842.71(11)
_cod_database_code               7049378
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              15555