Trichlorido(1-ethylpiperazin-1-ium)cobalt(II)
Dhieb, Abdelhamid Chiheb; Janzen, Daron E.; Rzaigui, Mohamed; Smirani Sta, Wajda; Acta Crystallographica Section E 70 (2014) m166–; doi:10.1107/S1600536814006989

data_2239293
_publ_section_title
;
 Trichlorido(1-ethylpiperazin-1-ium)cobalt(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m166
_journal_paper_doi               10.1107/S1600536814006989
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C6 H15 N2) Cl3]'
_chemical_formula_moiety         'C6 H15 Cl3 Co N2'
_chemical_formula_sum            'C6 H15 Cl3 Co N2'
_chemical_formula_weight         280.49
_chemical_name_systematic
;
Trichlorido(1-ethylpiperazin-1-ium)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.524(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.421(3)
_cell_length_b                   18.160(7)
_cell_length_c                   8.691(4)
_cell_measurement_reflns_used    7042
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      3.25
_cell_volume                     1171.2(8)
_computing_cell_refinement
'<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_data_collection
'<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_data_reduction
'<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11015
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.104
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             572.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                2099
_reflns_number_total             2399
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb7215sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1171.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239293
_cod_database_fobs_code          2239293