Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
Krebs, Christoph; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021010422

data_2243941
_publ_section_title
;
 Comparison of the crystal structures of the low- and high-temperature
 forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
;
_journal_coeditor_code           HB7987
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021010422
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Co (N C S)2 (C7 H10 N2)2]'
_chemical_formula_moiety         'C16 H20 Co N6 S2'
_chemical_formula_sum            'C16 H20 Co N6 S2'
_chemical_formula_weight         419.43
_chemical_name_systematic
;
Bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
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_cell_length_b                   15.2200(2)
_cell_length_c                   11.80140(10)
_cell_measurement_reflns_used    13880
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2720
_cell_measurement_theta_min      3.7810
_cell_volume                     952.61(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
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CrysAlisPro (Rigaku OD, 2021)
;
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CrysAlisPro (Rigaku OD, 2021)
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_computing_molecular_graphics
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DIAMOND (Brandenburg & Putz, 1999)
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publCIF (Westrip, 2010)
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<i>SHELXL2016/6</i> (Sheldrick, 2015b)
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<i>SHELXT2014/5</i> (Sheldrick, 2015a)
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_diffrn_ambient_temperature      100.00(10)
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_diffrn_measured_fraction_theta_max 0.990
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16411
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_diffrn_reflns_theta_max         78.047
_diffrn_reflns_theta_min         3.793
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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;
(CrysalisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.4033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0671
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_reflns_number_total             2100
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.260
_shelx_estimated_absorpt_t_max   0.710
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