(1<i>R</i>,7<i>R</i>)-4-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexoxy]-9,9-dimethyl-2,2,6,6-tetraphenyl-3,5,8,10-tetraoxa-4-phosphabicyclo[5.3.0]decane
Benjamin L. Rupert; Bryan E. F. Tiedemann; Sarah M. Vespremi; Acta Crystallographica Section E 59 (2003) o934–o935; doi:10.1107/S1600536803012169

data_2202629
_publ_section_title
(1<i>R</i>,7<i>R</i>)-4-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexoxy]-9,9-dimethyl-2,2,6,6-tetraphenyl-3,5,8,10-tetraoxa-4-phosphabicyclo[5.3.0]decane
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o934
_journal_page_last               o935
_journal_paper_doi               10.1107/S1600536803012169
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C41 H47 O5 P '
_chemical_formula_sum            'C41 H47 O5 P'
_chemical_formula_weight         650.79
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8840(10)
_cell_length_b                   8.9233(6)
_cell_length_c                   22.395(2)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.3
_cell_volume                     3573.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'please provide'
_computing_publication_material  teXsan
_computing_structure_refinement
'teXsan (Molecular Structure Corporation, 1985, 1992)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      133.2
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max .975
_diffrn_measurement_device_type  'SMART 1K CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15797
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.71
_diffrn_standards_decay_%        stable
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             1392.00
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'please provide expression for w'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0487
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                3158
_reflns_number_total             5861
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            fl6040.cif
_cod_data_source_block           I
_cod_original_cell_volume        3574.0(4)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C41 H47 O5 P '
_cod_database_code               2202629
_cod_database_fobs_code          2202629