Large CuI8 Chalcogenone Cubic Cages with Non-interacting Counter Ion
Katam, Srinivas; Ganesan, Prabusankar; Dalton Transactions  (2017) –; doi:10.1039/C7DT03796A

data_7044698
_publ_section_title
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 Large CuI8 Chalcogenone Cubic Cages with Non-interacting Counter Ion
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03796A
_journal_year                    2017
_chemical_formula_moiety         'C204 H252 Cu8 N60 Se24, 6(F6 P)'
_chemical_formula_sum            'C204 H252 Cu8 F36 N60 P6 Se24'
_chemical_formula_weight         6817.85
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n'
_symmetry_Int_Tables_number      222
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
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2017-09-09 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.82051(14)
_cell_length_b                   24.82051(14)
_cell_length_c                   24.82051(14)
_cell_measurement_reflns_used    3704
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.5218
_cell_measurement_theta_min      3.9792
_cell_volume                     15290.87(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.9833
_diffrn_measured_fraction_theta_max 0.9833
_diffrn_measurement_details
;
  1 omega  -50.00  -12.00   1.0000    8.4300
omega____ theta____ kappa____ phi______ frames
    -        0.0000  130.0000  -15.0000 38

  2 omega  -50.00   22.00   1.0000   25.7000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   90.0000 72

  3 omega   54.00   87.00   1.0000   25.7000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -38.0000 -120.0000 33

  4 omega   39.00  101.00   1.0000   25.7000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -91.0000  -60.0000 62
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12189
_diffrn_reflns_theta_full        71.6646
_diffrn_reflns_theta_max         71.66
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    4.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6665.9592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3893
_refine_diff_density_min         -0.6408
_refine_diff_density_rms         0.0721
_refine_ls_d_res_high            0.8122
_refine_ls_d_res_low             10.1329
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0110
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+9.9173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              2
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                1920
_reflns_number_total             2478
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7dt03796a2.cif
_cod_data_source_block           2
_cod_database_code               7044698
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c)
;
_olex2_submission_special_instructions 'No special instructions were received'