Crystal structure of tetrakis[μ~2~-2-(dimethylamino)ethanolato-κ^3^<i>N</i>,<i>O</i>:<i>O</i>]di-μ~3~-hydroxido-dithiocyanato-κ^2^<i>N</i>-dichromium(III)dilead(II) dithiocyanate acetonitrile monosolvate
Rusanova, Julia A.; Semenaka, Valentyna V.; Omelchenko, Irina V.; Acta Crystallographica Section E 72 (2016) 489–491; doi:10.1107/S2056989016003996

data_2241601
_publ_section_title
;
 Crystal structure of
 tetrakis[\m~2~-2-(dimethylamino)ethanolato-\k^3^<i>N</i>,<i>O</i>:<i>O</i>]di-\m~3~-hydroxido-dithiocyanato-\k^2^<i>N</i>-dichromium(III)dilead(II)
 dithiocyanate acetonitrile monosolvate
;
_journal_coeditor_code           IS5439
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              489
_journal_page_last               491
_journal_paper_doi               10.1107/S2056989016003996
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cr2 Pb2 (N C S)2 (O H)2 (C4 H10 N O)4] (N C S)2, C2 H3 N'
_chemical_formula_moiety
'C18 H42 Cr2 N6 O6 Pb2 S2 2+, 2(S C N -), C2 H3 N'
_chemical_formula_sum            'C22 H45 Cr2 N9 O6 Pb2 S4'
_chemical_formula_weight         1178.29
_chemical_name_systematic
;Tetrakis[\m~2~-2-(dimethylamino)ethanolato-\k^3^<i>N</i>,<i>O</i>:<i>O</i>]di-\m~3~-hydroxido-dithiocyanato-\k^2^<i>N</i>-dichromium(III)dilead(II)
dithiocyanate acetonitrile monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.771(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5330(10)
_cell_length_b                   13.8815(7)
_cell_length_c                   16.6179(8)
_cell_measurement_reflns_used    4335
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.5175
_cell_measurement_theta_min      2.9235
_cell_volume                     3910.9(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire 3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20193
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    9.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            'metallic dark gray'
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                4133
_reflns_number_total             5680
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            is5439sup1.cif
_cod_data_source_block           I
_cod_database_code               2241601
_cod_database_fobs_code 2241601