Three different functions of a phosphinic amidato ligand in <i>L</i>Ni(<i>L</i>Li)(<i>L</i>H) {<i>L</i> = [^<i>t^</i>Bu~2~P(O)NEt]^{-^}}
Kuchen, Wilhelm; Wunderlich, Hartmut; Acta Crystallographica Section C 56 (2000) e434–e434; doi:10.1107/S0108270100012075

data_2011454
_publ_section_title
;
 Three different functions of a phosphinic amidato ligand in
 <i>L</i>Ni(<i>L</i>Li)(<i>L</i>H) {<i>L</i> =
 [^<i>t^</i>Bu~2~P(O)NEt]^{-^}}
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e434
_journal_page_last               e434
_journal_paper_doi               10.1107/S0108270100012075
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni Li Cl (C10 H23 N O P)2 (C10 H24 N O P)]'
_chemical_formula_sum            'C30 H70 Cl Li N3 Ni O3 P3'
_chemical_formula_weight         714.90
_chemical_melting_point          411
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.304(4)
_cell_length_b                   13.055(3)
_cell_length_c                   19.444(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      10.0
_cell_volume                     4226.5(17)
_computing_cell_refinement       'Siemens/Bruker P3'
_computing_data_collection       'Siemens/Bruker P3 (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens/Bruker P3'
_diffrn_measurement_method       \w:2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .0623
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7746
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        19
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .665
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square bipyramid'
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .50
_refine_diff_density_max         .27
_refine_diff_density_min         -.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      .933
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0736P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                4206
_reflns_number_total             7461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0381.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '411 K' was changed to '411' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '411 K' was changed to '411' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4226.5(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011454
_cod_database_fobs_code          2011454