Crystal structure and spectroscopic properties of aquadichlorido{1,1'-[(pyridine-2,6-diyl-κ<i>N</i>)bis(methylene)]bis(4-butyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione-κ<i>N</i>^2^)}cobalt(II)
Miecznikowski, John R.; Jasinski, Jerry P.; Ostrowski, Tyler J.; Landy, Kendra R.; Bonitatibus, Sheila C.; Smolinsky, Allison N.; Bertolotti, Natalia R.; Acta Crystallographica Section E 76 (2020) 1757–1761; doi:10.1107/S2056989020013547

data_2243628
_publ_section_title
;
 Crystal structure and spectroscopic properties of
 aquadichlorido{1,1'-[(pyridine-2,6-diyl-\k<i>N</i>)bis(methylene)]bis(4-butyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione-\k<i>N</i>^2^)}cobalt(II)
;
_journal_coeditor_code           JY2002
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1757
_journal_page_last               1761
_journal_paper_doi               10.1107/S2056989020013547
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co Cl2 (C19 H27 N7 S2) (H2 O1)]'
_chemical_formula_moiety         'C19 H29 Cl2 Co N7 O S2'
_chemical_formula_sum            'C19 H29 Cl2 Co N7 O S2'
_chemical_formula_weight         565.44
_chemical_name_systematic
Aquadichlorido{1,1'-[(pyridine-2,6-diyl-\k<i>N</i>)bis(methylene)]bis(4-butyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione-\k<i>N</i>^2^)}cobalt(II)
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.465(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3412(8)
_cell_length_b                   11.4270(3)
_cell_length_c                   8.6226(3)
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3480
_cell_measurement_theta_min      5.0540
_cell_volume                     2595.32(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015a)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Gemini Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7187
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.252
_diffrn_reflns_theta_min         3.356
_exptl_absorpt_coefficient_mu    8.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.649
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0819
_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^)+(0.0964P)^2^+26.3272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2350
_reflns_number_gt                1935
_reflns_number_total             2483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2002sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2595.31(13)
_cod_database_code               2243628
_shelx_hkl_checksum              77362
_shelx_res_checksum              53107
_cod_database_fobs_code 2243628