Azidotetrakis(trimethylphosphine)nickel(II) Tetrafluoroborate
Carson, C. C.; Pike, R. D.; Carpenter, G. B.; Acta Crystallographica Section C 51 (1995) 595–598; doi:10.1107/S0108270194010553

data_2003321
_publ_section_title
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 Azidotetrakis(trimethylphosphine)nickel(II) Tetrafluoroborate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              595
_journal_page_last               598
_journal_paper_doi               10.1107/S0108270194010553
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H36 N3 Ni P4 1+, B F4 1-'
_chemical_formula_structural     'Ni N3 (P (C H3)3)4 B F4'
_chemical_formula_sum            'C12 H36 B F4 N3 Ni P4'
_chemical_formula_weight         491.84
_chemical_melting_point          408.15
_chemical_name_systematic
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azidotetrakis(trimethylphosphine)nickel(II) tetrafluoroborate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.778(2)
_cell_length_b                   13.2816(13)
_cell_length_c                   26.188(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.15
_cell_volume                     4792.2(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93 '
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemans P4'
_diffrn_measurement_method       'Profile-fitted \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5242
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .657
_refine_diff_density_min         -.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.852
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.894
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_obs          0.0577
_refine_ls_shift/esd_max         -0.052
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0743P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1529
_refine_ls_wR_factor_obs         0.1337
_reflns_number_observed          2018
_reflns_number_total             4220
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1077.cif
_cod_data_source_block           rp03
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '135 C' was changed to '408.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        4792.1(9)
_cod_database_code               2003321