Crystal structure of 1,4-bis(triphenylphosphonio)-2,5-bis(octyloxy) xylene bromide benzene solvate dihydrate, (C~60~H~70~O~2~P~2~)Br~2~ · C~6~H~6~ · 2H~2~O
Liu, Hui-Jun; Tao, Xu-Tang; Xin, Qian; Yu, Wen-Tao; Jiang, Min-Hua; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 213–214; doi:

data_8102121
_publ_section_title
;
Crystal structure of 1,4-bis(triphenylphosphonio)-2,5-bis(octyloxy)
xylene bromide benzene solvate dihydrate, (C~60~H~70~O~2~P~2~)Br~2~ 
&#x00B7; C~6~H~6~ &#x00B7; 2H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_page_last               214
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C60 H70 O2 P2, C6 H6, 2(H2 O), 2(Br) '
_chemical_formula_structural
'(C60H70O2P2)(Br)2 &#x00B7; C6H6 &#x00B7; 2H2O'
_chemical_formula_sum            'C66 H80 Br2 O4 P2'
_chemical_formula_weight         1159.06
_chemical_name_systematic
;
(2,5-bis(octyloxy)-1,4-phenylene)dimethyl bis(triphenylphosphonium) bromide 
benzene solvate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.304(10)
_cell_angle_beta                 89.922(10)
_cell_angle_gamma                65.608(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7784(10)
_cell_length_b                   12.2977(10)
_cell_length_c                   13.321(2)
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      5.6
_cell_volume                     1553.1(3)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       omega/phi
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13138
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         31.23
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         9376
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.681
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3148
_refine_ls_wR_factor_ref         0.3357
_reflns_number_gt                4260
_reflns_number_total             9376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2004.cff
_cod_data_source_block           lhj2
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102121