One-dimensional chains in sodium tetraphenylphosphonium bis(2-mercapto-4-methylphenolato-<i>O</i>,<i>S</i>)oxovanadate(IV)
Challen, Paul R.; McConville, David B.; Youngs, Wiley J.; Acta Crystallographica Section C 56 (2000) 310–311; doi:10.1107/S0108270199015838

data_2010687
_publ_section_title
;
 One-dimensional chains in sodium tetraphenylphosphonium
 bis(2-mercapto-4-methylphenolato-<i>O</i>,<i>S</i>)oxovanadate(IV)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              310
_journal_page_last               311
_journal_paper_doi               10.1107/S0108270199015838
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na(C24 H20 P)[V(C7 H6 OS )2 O]'
_chemical_formula_moiety         ' Na+ , C24 H20 P+ , C14 H12  O3 S2 V 2-'
_chemical_formula_sum            'C38 H32 Na O3 P S2 V'
_chemical_formula_weight         705.66
_chemical_name_systematic
;
 sodium tetraphenylphosphonium bis(2-mercapto-4-
methylphenolato)oxovanadate(IV)]
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.888(3)
_cell_length_b                   10.947(2)
_cell_length_c                   22.330(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    129
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      20.77
_cell_volume                     3394.9(12)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC  (Siemens, 1991a)'
_computing_data_reduction        'XDISK   (Siemens, 1991b)'
_computing_molecular_graphics    'XP  (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS (Siemens, 1994)'
_diffrn_ambient_temperature      129
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       '\w scans'
_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  .0315
_diffrn_reflns_av_sigmaI/netI    .0544
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13312
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .512
_exptl_absorpt_correction_T_max  .8414
_exptl_absorpt_correction_T_min  .7892
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .28
_refine_diff_density_max         .765
_refine_diff_density_min         -.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          .0510
_refine_ls_R_factor_obs          .0328
_refine_ls_shift/esd_max         -.008
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0295P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0719
_refine_ls_wR_factor_obs         .0693
_reflns_number_observed          4301
_reflns_number_total             5977
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1473.cif
_cod_data_source_block           I
_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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0295P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0295P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3394.9(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C38 H32 Na1 O3 P1 S2 V1'
_cod_database_code               2010687