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_4087411
_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            'C23 H41 B D3 N2 Ni P2'
_chemical_formula_weight         483.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.991(4)
_cell_angle_beta                 84.592(4)
_cell_angle_gamma                84.341(4)
_cell_formula_units_Z            4
_cell_length_a                   8.1142(12)
_cell_length_b                   17.466(3)
_cell_length_c                   18.659(3)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.2
_cell_volume                     2590.7(7)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_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  0.0657
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            90328
_diffrn_reflns_theta_full        30.74
_diffrn_reflns_theta_max         32.7
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.79
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.2382
_exptl_crystal_description       rod
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.93
_refine_ls_goodness_of_fit_ref   1.63
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    320
_refine_ls_number_parameters     555
_refine_ls_number_reflns         18186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0480
_refine_ls_shift/su_mean         0.0068
_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          0.0482
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                11003
_reflns_number_total             18186
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om5b00075_si_001.cif
_cod_data_source_block           Ni_PCP_BH4
_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_formula_sum        'C23 H41 B1 D3 N2 Ni1 P2'
_cod_database_code               4087411