Crystal structure of pyridinium tetraisothiocyanatodipyridinechromium(III) pyridine monosolvate
Neumann, Tristan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 75 (2019) 1875–1879; doi:10.1107/S2056989019014488

data_2243201
_publ_section_title
;
 Crystal structure of pyridinium
 tetraisothiocyanatodipyridinechromium(III) pyridine monosolvate
;
_journal_coeditor_code           LH5933
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1875
_journal_page_last               1879
_journal_paper_doi               10.1107/S2056989019014488
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'(C5 H6 N) [Cr (N C S)4 (C5 H5 N1)2], C5 H5 N'
_chemical_formula_moiety
'C14 H10 Cr N6 S4 -, C5 H5.70 N +, C5 H5.30 N'
_chemical_formula_sum            'C24 H21 Cr N8 S4'
_chemical_formula_weight         601.73
_chemical_name_systematic
;
Pyridinium tetraisothiocyanatobis(pyridine)chromium(III)
pyridine monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_Hall           'P 2c -2'
_space_group_name_H-M_alt        'P m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1068(5)
_cell_length_b                   8.8168(6)
_cell_length_c                   16.2628(9)
_cell_measurement_reflns_used    12253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.095
_cell_measurement_theta_min      2.628
_cell_volume                     1449.17(15)
_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 in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12253
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.989
_diffrn_reflns_theta_min         2.628
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.7864
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe & Cie, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       plate
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.422
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 925 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.027(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0503P)^2^+0.4808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2452
_reflns_number_total             3153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5933sup1.cif
_cod_data_source_block           I
_cod_database_code               2243201
_shelx_hkl_checksum              13477
_shelx_res_checksum              5455
_cod_database_fobs_code 2243201