Crystal structure of [{FeCl~3~}~2~(μ-PC^H^P)~2~] [PC^H^P = 1,3-bis(2-diphenylphosphanylethyl)-3<i>H</i>-imidazol-1-ium] with an unknown solvent
Stucke, Nadja; Näther, Christian; Tuczek, Felix; Acta Crystallographica Section E 74 (2018) 1686–1690; doi:10.1107/S205698901801472X

data_2242704
_publ_section_title
;
 Crystal structure of [{FeCl~3~}~2~(\m-PC^H^P)~2~] [PC^H^P =
 1,3-bis(2-diphenylphosphanylethyl)-3<i>H</i>-imidazol-1-ium] with an
 unknown solvent
;
_journal_coeditor_code           WM5467
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1686
_journal_page_last               1690
_journal_paper_doi               10.1107/S205698901801472X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Fe2 Cl6 (C31 H31 N2 P2)2]'
_chemical_formula_moiety         'C62 H62 Cl6 Fe2 N4 P4'
_chemical_formula_sum            'C62 H62 Cl6 Fe2 N4 P4'
_chemical_formula_weight         1311.44
_chemical_name_systematic
Bis{\m-1,3-bis[2-(diphenylphosphanyl)ethyl]-1<i>H</i>-imidazole-\k^2^<i>P</i>:<i>P</i>'}bis[trichloridoiron(III)]
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.142(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5685(3)
_cell_length_b                   11.02270(10)
_cell_length_c                   24.1575(5)
_cell_measurement_reflns_used    54486
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.948
_cell_measurement_theta_min      1.713
_cell_volume                     3556.58(11)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54486
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.948
_diffrn_reflns_theta_min         1.713
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED and X-SHAPE; Stoe & Cie, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.7166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                7787
_reflns_number_total             8468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5467sup1.cif
_cod_data_source_block           I
_cod_database_code               2242704
_shelx_hkl_checksum              2815
_shelx_res_checksum              89082
_shelx_fab_checksum              84459
_shelxl_version_number           2.014
_cod_database_fobs_code 2242704