Structure, molecular motion, and phase transition of a highly disordered crystal [Co(NH3)6](ClO4)3
Górska, Natalia; Inaba, Akira; Hirao, Yasukazu; Mikuli, Edward; Hołderna-Natkaniec, Krystyna; RSC Advances 2 (2012) 4283–; doi:10.1039/c2ra01184k

data_7238589
_publ_section_title
;
 Structure, molecular motion, and phase transition of a highly disordered
 crystal [Co(NH3)6](ClO4)3
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              4283
_journal_paper_doi               10.1039/c2ra01184k
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'H18 Cl3 Co N6 O12'
_chemical_formula_sum            'Cl3 Co H18 N6 O12'
_chemical_formula_weight         459.48
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   'no H-atoms'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.455(3)
_cell_length_b                   11.455(3)
_cell_length_c                   11.455(3)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    340
_cell_measurement_theta_max      34.90
_cell_measurement_theta_min      3.08
_cell_volume                     1503.1(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      340
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5305
_diffrn_reflns_theta_full        34.89
_diffrn_reflns_theta_max         34.89
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    'no H-atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         208
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+1.2564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                205
_reflns_number_total             208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01184k.txt
_cod_data_source_block           co+67
_cod_original_cell_volume        1503.0(7)
_cod_original_formula_sum        'H18 Cl3 Co N6 O12'
_cod_database_code               7238589