Acetonyltriphenylphosphonium 2,3,5-triphenyltetrazolium tetrachloridocuprate(II)
Diop, Mouhamadou Birame; Diop, Libasse; Oliver, Allen G.; Acta Crystallographica Section E 74 (2018) 69–71; doi:10.1107/S205698901701800X

data_2242331
_publ_section_title
;
 Acetonyltriphenylphosphonium 2,3,5-triphenyltetrazolium
 tetrachloridocuprate(II)
;
_journal_coeditor_code           ZS2394
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              69
_journal_page_last               71
_journal_paper_doi               10.1107/S205698901701800X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C21 H20 O P) (C19 H15 N4) [Cu Cl4]'
_chemical_formula_moiety         'C21 H20 O P +, C19 H15 N4 +, Cl4 Cu 2-'
_chemical_formula_sum            'C40 H35 Cl4 Cu N4 O P'
_chemical_formula_weight         824.03
_chemical_name_systematic
;
Acetonyltriphenylphosphonium 2,3,5-triphenyltetrazolium
tetrachloridocuprate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.7090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6868(12)
_cell_length_b                   26.421(3)
_cell_length_c                   13.5628(15)
_cell_measurement_reflns_used    9465
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.41
_cell_volume                     3829.2(7)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
XP (Bruker, 2015)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_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  0.0461
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            86744
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.541
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.8503
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+2.8241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                7659
_reflns_number_total             9517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2394sup1.cif
_cod_data_source_block           I
_cod_database_code               2242331
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_checksum              95657
_shelx_res_checksum              38191
_cod_database_fobs_code 2242331