1,4-Bis{5-[bis(propan-2-yloxy)phosphoryl]thiophen-2-yl}-2,5-dipropoxybenzene
Detert, Heiner; Schollmeyer, Dieter; IUCrData 1 (2016) x161963–; doi:10.1107/S2414314616019635

data_1544792
_publ_section_title
;
 1,4-Bis{5-[bis(propan-2-yloxy)phosphoryl]thiophen-2-yl}-2,5-dipropoxybenzene
;
_journal_coeditor_code           BT4033
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161963
_journal_paper_doi               10.1107/S2414314616019635
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C32 H48 O8 P2 S2'
_chemical_formula_moiety         'C32 H48 O8 P2 S2'
_chemical_formula_sum            'C32 H48 O8 P2 S2'
_chemical_formula_weight         686.76
_chemical_melting_point          458
_chemical_name_systematic
;
1,4-Bis{5-[bis(propan-2-yloxy)phosphoryl]thiophen-2-yl}-2,5-dipropoxybenzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.279(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6507(8)
_cell_length_b                   18.8828(11)
_cell_length_c                   14.5033(8)
_cell_measurement_reflns_used    17095
_cell_measurement_temperature    248(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      3.25
_cell_volume                     3638.5(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, (1996)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, (1996)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, (1996)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      248(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25084
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         3.251
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.3037
_reflns_number_gt                3346
_reflns_number_total             8750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4033sup1.cif
_cod_data_source_block           I
_cod_database_code               1544792
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              97930
_shelx_res_checksum              5660
_cod_database_fobs_code 1544792