Diphenyl (3,3-diphenoxycyclohexyl)phosphonate
Ilia A. Guzei; Robert Stockland Jr.; Trevor W. Tennis; Acta Crystallographica Section E 59 (2003) o129–o131; doi:10.1107/S160053680202370X

data_2201978
_publ_section_title
;
 Diphenyl (3,3-diphenoxycyclohexyl)phosphonate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o129
_journal_page_last               o131
_journal_paper_doi               10.1107/S160053680202370X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C30 H29 O5 P'
_chemical_formula_moiety         'C30 H29 O5 P'
_chemical_formula_sum            'C30 H29 O5 P'
_chemical_formula_weight         500.50
_chemical_name_common            none
_chemical_name_systematic
;
(3, 3-dephenoxy-cyclohexyl)-phosphonic acid diphenyl ester
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.612(3)
_cell_length_b                   5.8536(11)
_cell_length_c                   16.900(3)
_cell_measurement_reflns_used    528
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.44
_cell_volume                     1242.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000-2001)'
_computing_data_collection       'SMART (Bruker, 2000-2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000-2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker CCD-1000 area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5397
_diffrn_reflns_theta_full        24.49
_diffrn_reflns_theta_max         24.49
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000-2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0897P)^2^+0.2739P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                2482
_reflns_number_total             3050
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6013.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2201978
_cod_database_fobs_code          2201978