Piperidinium Diazidotriphenylstannate and Quinuclidinium Diazidotriphenylstannate
Wharf, Ivor; Wojtowski, Ryszard; Onyszchuk, Mario; Simard, Michel G.; Acta Crystallographica Section C 53 (1997) 1791–1794; doi:10.1107/S010827019700958X

data_2006802
_publ_section_title
;
 Piperidinium Diazidotriphenylstannate and Quinuclidinium
 Diazidotriphenylstannate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1791
_journal_page_last               1794
_journal_paper_doi               10.1107/S010827019700958X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C7 H14 N) [Sn (N3)2 (C6 H5)3]'
_chemical_formula_moiety         'C25 H29 N7 Sn'
_chemical_formula_sum            'C25 H29 N7 Sn'
_chemical_formula_weight         546.24
_chemical_name_systematic
;
 Quinuclidinium bis(azido)triphenylstannates
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996b)'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.1533(4)
_cell_length_b                   9.9162(2)
_cell_length_c                   19.07140(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      0.76
_cell_volume                     5081.54(13)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  'NRCVAX, SHELXL96'
_computing_structure_refinement
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989), SHELXL96'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens SMART/P4'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39976
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         0.76
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  'see exptl special details'
_diffrn_standards_number         418
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.746
_refine_ls_extinction_coef       0.00058(8)
_refine_ls_extinction_method     SHELXL96
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+5.4307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1101
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                7244
_reflns_number_total             10206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1297.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006802