Benzyltriphenylphosphonium glutaconaldehyde
Muthuraman, Meiyappan; Nicoud, Jean-François; Masse, René; Desiraju, Gautam R.; Acta Crystallographica Section C 56 (2000) 986–988; doi:10.1107/S0108270100005862

data_2011214
_publ_section_title
;
 Benzyltriphenylphosphonium glutaconaldehyde
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              986
_journal_page_last               988
_journal_paper_doi               10.1107/S0108270100005862
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C25 H22 P + , C5 H5 O2 -'
_chemical_formula_structural     'C25 H22 P + , C5 H5 O2 -'
_chemical_formula_sum            'C30 H27 O2 P'
_chemical_formula_weight         450.52
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9830(10)
_cell_length_b                   11.4350(10)
_cell_length_c                   17.028(2)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.05
_cell_volume                     2517.0(4)
_computing_cell_refinement       'KappaCCD Server Software'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution    'SIR92 (Altomare et al. 1993)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'Data from \f = 1\%, \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     .5608
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .096
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         20.95
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             952.00
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .16
_refine_diff_density_max         .35
_refine_diff_density_min         -.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.996
_refine_ls_goodness_of_fit_ref   2.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .051
_refine_ls_wR_factor_ref         .051
_reflns_number_gt                3489
_reflns_number_total             5616
_reflns_threshold_expression     I>2.6\s(I)
_cod_data_source_file            gs1084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011214
_cod_database_fobs_code          2011214