Pentacyclohexyloxyphosphorane
Davies, John E.; Kirby, Anthony J.; Roussev, Christo D.; Acta Crystallographica Section E 57 (2001) o994–o995; doi:10.1107/S1600536801015951

data_2200610
_publ_section_title
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 Pentacyclohexyloxyphosphorane
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o994
_journal_page_last               o995
_journal_paper_doi               10.1107/S1600536801015951
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C30 H55 O5 P'
_chemical_formula_moiety         'C30 H55 O5 P'
_chemical_formula_sum            'C30 H55 O5 P'
_chemical_formula_weight         526.71
_chemical_name_systematic
;
Pentacyclohexyloxyphosphorane
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                88.403(2)
_cell_angle_beta                 88.589(9)
_cell_angle_gamma                90.0210(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0853(2)
_cell_length_b                   10.0892(2)
_cell_length_c                   30.1129(7)
_cell_measurement_reflns_used    37465
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     3061.95(11)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_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  .0422
_diffrn_reflns_av_sigmaI/netI    .0537
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22250
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .32
_refine_diff_density_max         .206
_refine_diff_density_min         -.275
_refine_ls_abs_structure_details 'Flack (1983), 3513 Friedel pairs'
_refine_ls_abs_structure_Flack   -.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         13809
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          .0499
_refine_ls_R_factor_gt           .0435
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^+1.8978P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1078
_reflns_number_gt                12562
_reflns_number_total             13809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6107.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2200610
_cod_database_fobs_code          2200610