Synthesis and characterization of coordinatively unsaturated nickel(ii) and manganese(ii) alkyl complexes supported by the hydrotris(3-phenyl-5-methylpyrazolyl)borate (Tp(Ph,Me)) ligand.
Abubekerov, Mark; Gianetti, Thomas L.; Kunishita, Atsushi; Arnold, John; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10525–10532; doi:10.1039/c3dt51087e

data_7021565
_publ_section_title
;
 Synthesis and characterization of coordinatively unsaturated nickel(ii)
 and manganese(ii) alkyl complexes supported by the
 hydrotris(3-phenyl-5-methylpyrazolyl)borate (Tp(Ph,Me)) ligand.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10525
_journal_page_last               10532
_journal_paper_doi               10.1039/c3dt51087e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C40 H39 B Cl N8 Ni, H2O'
_chemical_formula_sum            'C40 H41 B Cl N8 Ni O'
_chemical_formula_weight         752.76
_chemical_melting_point          244.0(10)
_chemical_name_common            'Complex 9'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                81.193(5)
_cell_angle_beta                 86.609(5)
_cell_angle_gamma                61.264(5)
_cell_formula_units_Z            2
_cell_length_a                   11.661(5)
_cell_length_b                   12.019(5)
_cell_length_c                   15.170(5)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.21
_cell_volume                     1842.0(13)
_computing_cell_refinement       'Bruker APEX2 v.2011.4'
_computing_data_collection       'Bruker APEX2 v.2011.4'
_computing_data_reduction        'Bruker APEX2 v.2011.4'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37026
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_correction_T_min  0.8953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.313
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+2.2806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                6407
_reflns_number_total             6741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51087e.txt
_cod_data_source_block           (5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '243-245' was changed to '244.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021565