Chloridobis(ethane-1,2-diamine)(4-fluoroaniline)cobalt(III) dichloride monohydrate
SubbiahPandi, A.; AaminaNaaz, Y.; Mahalakshmi, C. Maharaja; Anbalagan, K.; IUCrData 4 (2019) x190327–; doi:10.1107/S2414314619003274

data_1550753
_publ_section_title
;
 Chloridobis(ethane-1,2-diamine)(4-fluoroaniline)cobalt(III) dichloride
 monohydrate
;
_journal_coeditor_code           WM4097
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x190327
_journal_paper_doi               10.1107/S2414314619003274
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Co Cl (C6 H6 F N) (C2 H8 N2)2] Cl2, H2 O'
_chemical_formula_moiety         'C10 H22 Cl1 Co F N5 2+, 2(Cl -), H2 O1'
_chemical_formula_sum            'C10 H24 Cl3 Co F N5 O'
_chemical_formula_weight         414.62
_chemical_name_systematic
;
Chloridobis(ethane-1,2-diamine)(4-fluoroaniline)cobalt(III) dichloride
monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.231(4)
_cell_angle_beta                 99.490(4)
_cell_angle_gamma                100.705(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1712(6)
_cell_length_b                   9.5435(8)
_cell_length_c                   11.9771(10)
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.799
_cell_volume                     867.57(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with Eos detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15546
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.799
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.8102
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.2678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                2875
_reflns_number_total             3053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4097sup1.cif
_cod_data_source_block           I
_cod_database_code               1550753
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.810
_shelx_hkl_checksum              94912
_shelx_res_checksum              4989
_cod_database_fobs_code 1550753