Etude structurale et vibrationnelle d'un nouveau composé complexe de cobalt: [Co(imidazole)~4~Cl]Cl
Derbel, Amira; Mhiri, Tahar; Graia, Mohsen; Acta Crystallographica Section E 71 (2015) 1185–1189; doi:10.1107/S2056989015015807

data_2241094
_publ_section_title
;
 Etude structurale et vibrationnelle d'un nouveau compos\'e complexe de
 cobalt: [Co(imidazole)~4~Cl]Cl
;
_journal_coeditor_code           SU5189
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1185
_journal_page_last               1189
_journal_paper_doi               10.1107/S2056989015015807
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co Cl (C3 H4 N2)4]Cl'
_chemical_formula_moiety         'C12 H16 Cl Co N8 +, Cl -'
_chemical_formula_sum            'C12 H16 Cl2 Co N8'
_chemical_formula_weight         402.16
_chemical_name_systematic
;
Chloridotetrakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)cobalt(II) chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 89.998(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8665(3)
_cell_length_b                   13.3043(6)
_cell_length_c                   13.9154(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1641.50(11)
_computing_cell_refinement
;
SAINT (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
DIAMOND  (Brandenburg & Putz, 1999) et PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) et PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         2.118
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0400P)^2^+0.4321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                2705
_reflns_number_total             2915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5189sup1.cif
_cod_data_source_block           I
_cod_database_code               2241094
_cod_database_fobs_code          2241094
_shelx_hkl_checksum              489
_shelx_res_checksum              72934
_shelxl_version_number           .2013