Synthesis, Structure, and Reactivity of Co(II) and Ni(II) PCP Pincer Borohydride Complexes.
Murugesan, Sathiyamoorthy; Stöger, Berthold; Weil, Matthias; Veiros, Luis F.; Kirchner, Karl; Organometallics 34 (2015) 1364–1372; doi:10.1021/acs.organomet.5b00075

data_4087408
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Co(II) and Ni(II) PCP Pincer
 Borohydride Complexes.
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1364
_journal_page_last               1372
_journal_paper_doi               10.1021/acs.organomet.5b00075
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C22 H41 Cl Co N2 P2'
_chemical_formula_weight         489.9
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7302(12)
_cell_length_b                   7.994(2)
_cell_length_c                   13.738(4)
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.4
_cell_volume                     2496.3(10)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50010
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.3032
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details
'  3501 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.030(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.40
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    157
_refine_ls_number_parameters     262
_refine_ls_number_reflns         7334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0373
_reflns_number_gt                5460
_reflns_number_total             7334
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om5b00075_si_001.cif
_cod_data_source_block           Co_PCPtBuNH_Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2496.2(9)
_cod_original_sg_symbol_Hall     'P -2xabc;-2yab;2zc'
_cod_original_formula_sum        'C22 H41 Cl1 Co1 N2 P2'
_cod_database_code               4087408