Phenylimidopentachloroniobate(V) Dianion with <i>N</i>-Allylphenylammonium Counterion
Polamo, M.; Leskelä, M.; Acta Crystallographica Section C 52 (1996) 1631–1634; doi:10.1107/S0108270196003319

data_2005089
_publ_section_title
;
 Phenylimidopentachloroniobate(V) Dianion with
 <i>N</i>-Allylphenylammonium Counterion
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1631
_journal_page_last               1634
_journal_paper_doi               10.1107/S0108270196003319
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C9 H12 N1)2 [Nb1 Cl5 (C6 H5 N1)]'
_chemical_formula_structural     'C24 H29 Cl5 N3 Nb1'
_chemical_formula_sum            'C24 H29 Cl5 N3 Nb'
_chemical_formula_weight         629.66
_chemical_name_common
;
Di(N-propallyl-phenylammonium) phenylimidopentachloroniobate(V)
;
_chemical_name_systematic
;
Di(N-propallyl-phenylammonium) phenylimidopentachloroniobate(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                96.83(5)
_cell_angle_beta                 100.85(5)
_cell_angle_gamma                101.16(4)
_cell_formula_units_Z            4
_cell_length_a                   11.868(7)
_cell_length_b                   12.200(10)
_cell_length_c                   20.746(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2856(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Strucutre Corporation, 1993b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       2\q-\w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8824
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.861
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         -0.065
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.058P)^2^ + 5.4193P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.150
_refine_ls_wR_factor_obs         0.1403
_reflns_number_observed          6988
_reflns_number_total             8824
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1221.cif
_cod_data_source_block           nbal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2857(3)
_cod_original_formula_sum        'C24 H29 Cl5 N3 Nb1'
_cod_database_code               2005089