A chloride ion contained in a cobalt `claw': [Co~3~(DADIT)~3~]Cl(PF~6~)~2~
Shearer, Jason; Kaminsky, Werner; Kovacs, Julie, A.; Acta Crystallographica Section C 59 (2003) m379–m380; doi:10.1107/S0108270103013593

data_2013522
_publ_section_title
;
 A chloride ion contained in a cobalt `claw':
 [Co~3~(DADIT)~3~]Cl(PF~6~)~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m379
_journal_page_last               m380
_journal_paper_doi               10.1107/S0108270103013593
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co3 (C10 H21 N2 S1)3] (Cl) (PF 6)2'
_chemical_formula_moiety         'C30 H63 Co3 N6 S3 3+, Cl 1-, 2F6 P1 1-'
_chemical_formula_sum            'C30 H63 Cl Co3 F12 N6 P2 S3'
_chemical_formula_weight         1106.22
_chemical_name_common            '[Co^II^~3~(DADIT)~3~](Cl)(PF~6~)~2~'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0940(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5020(2)
_cell_length_b                   17.2040(3)
_cell_length_c                   21.3400(3)
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.93
_cell_volume                     4583.21(13)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski and Minor, 1997)'
_computing_molecular_graphics
;
maXus (MacKay et al., 1998) and Zortep (Zsolnai & Huttner, 1994)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17828
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.7182
_exptl_absorpt_correction_T_min  0.6220
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
multi-scan (hkl scalepack;
Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.465
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+1.2602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                7664
_reflns_number_total             10034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1019.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013522