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_4087412
_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            'C20 H38 N2 Ni P2'
_chemical_formula_weight         427.2
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 128.157(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   42.645(3)
_cell_length_b                   8.0359(5)
_cell_length_c                   34.288(2)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.4
_cell_volume                     9239.4(11)
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            182299
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       rod
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.69
_refine_ls_goodness_of_fit_ref   3.56
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    296
_refine_ls_number_parameters     460
_refine_ls_number_reflns         13654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0228
_refine_ls_shift/su_mean         0.0020
_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          0.0626
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                12567
_reflns_number_total             13654
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om5b00075_si_001.cif
_cod_data_source_block           Ni_PCP_H
_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        9239.4(10)
_cod_original_formula_sum        'C20 H38 N2 Ni1 P2'
_cod_database_code               4087412