4-(2,2':6',2''-Terpyridyl)benzyltriphenylphosphonium bromide
Wen-Dong Song; Peng-Zhi Hong; Zao-He Wu; Acta Crystallographica Section E 63 (2007) o4047–o4047; doi:10.1107/S1600536807043668

data_2215716
_publ_contact_author_address
;
College of Aquatic Science,
Guang Dong Ocean Unversity,
Zhan Jiang 524088
P.R. China
;
_publ_contact_author_email       songwd60@126.com
_publ_contact_author_fax         '86 0759 2383636'
_publ_contact_author_name        'Zao-He Wu'
_publ_contact_author_phone       '86 0759 2383559'
_publ_section_title
;
 4-(2,2':6',2''-Terpyridyl)benzyltriphenylphosphonium bromide
;
_journal_coeditor_code           ZL2064
_journal_date_accepted           2007-09-05
_journal_date_recd_electronic    2007-09-03
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4047
_journal_page_last               o4047
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807043668
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C40 H31 N3 P +, Br -'
_chemical_formula_moiety         'C40 H31 N3 P +, Br -'
_chemical_formula_sum            'C40 H31 Br N3 P'
_chemical_formula_weight         664.56
_chemical_name_systematic
;
4-(2,2':6',2"-Terpyridyl)benzyltriphenylphosphonium bromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.874(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7721(3)
_cell_length_b                   12.5364(3)
_cell_length_c                   23.3622(6)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     3631.53(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004) and Platon (Spek, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1316
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2543
_reflns_number_total             6392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2064.cif
_cod_data_source_block           I
_cod_original_cell_volume        3631.53(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215716
_cod_database_fobs_code          2215716