Bis(2-chloro-N,N-dimethylethan-1-aminium) tetrachloridocobaltate(II) and tetrachloridozincate(II)
McGinness, Katelyn; Minton, Kim; White, Katelyn; Bond, Marcus R.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024003955

data_2023119
_publ_section_title
;
 Bis(2-chloro-N,N-dimethylethan-1-aminium) tetrachloridocobaltate(II) and
 tetrachloridozincate(II)
;
_journal_coeditor_code           EV2006
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024003955
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C4 H11 Cl N)2 [Co Cl4]'
_chemical_formula_moiety         '2(C4 H11 Cl N +), Co Cl4 2-'
_chemical_formula_sum            'C8 H22 Cl6 Co N2'
_chemical_formula_weight         417.926
_chemical_name_systematic
;
Bis(2-chloro-<i>N</i>,<i>N</i>-dimethylethan-1-aminium)
tetrachloridocobaltate(II)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 111.0570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7521(6)
_cell_length_b                   8.9648(4)
_cell_length_c                   16.6801(10)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.3883
_cell_measurement_theta_min      2.8448
_cell_volume                     1779.54(16)
_computing_cell_refinement
;
SAINT v8.38A (Bruker, 2017)
;
_computing_data_collection
;
APEX3 v2017.3-0 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT v8.38A (Bruker, 2017)
;
_computing_molecular_graphics
;
Ortep-3 for Windows 2020.1 (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23748
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         3.379
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       gem
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.286
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+2.2595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                1676
_reflns_number_total             2041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ev2006.cif
_cod_data_source_block           cobaltate
_cod_original_cell_volume        1779.53(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023119
_shelx_res_checksum              83102