<i>trans</i>-[Ni(Me~3~Ph)(NHPh)(PMe~3~)~2~], a Monomeric Ni^II^‒Amide Complex
VanderLende, D. D.; Boncella, J. M.; Abboud, K. A.; Acta Crystallographica Section C 51 (1995) 591–593; doi:10.1107/S0108270194011534

data_2003318
_publ_section_title
;
 <i>trans</i>-[Ni(Me~3~Ph)(NHPh)(PMe~3~)~2~], a Monomeric Ni^II^--Amide
 Complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              591
_journal_page_last               593
_journal_paper_doi               10.1107/S0108270194011534
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H35 N1 Ni1 P2'
_chemical_formula_sum            'C21 H35 N Ni P2'
_chemical_formula_weight         422.15
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.72(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.491(1)
_cell_length_b                   12.368(1)
_cell_length_c                   15.655(1)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2276.7(3)
_diffrn_measurement_device       'Siemens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5780
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.00
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         -0.29
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3285
_refine_ls_R_factor_obs          0.0445
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0478
_reflns_number_observed          3285
_reflns_number_total             5248
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            bk1063.cif
_cod_data_source_block           bk1063a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H35 N1 Ni1 P2'
_cod_database_code               2003318