The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.
Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald; IUCrJ 5 (2018) 595–607; doi:10.1107/S2052252518009107

data_1556837
_publ_section_title
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 The hydrocarbon-bearing clathrasil chibaite and its host-guest structure
 at low temperature.
;
_journal_issue                   'Pt 5'
_journal_name_full               IUCrJ
_journal_page_first              595
_journal_page_last               607
_journal_paper_doi               10.1107/S2052252518009107
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         '0.01(C6.22 Na0.78 O272 Si136), 0.45(C1)'
_chemical_formula_sum            'C0.26 Na0.01 O2 Si'
_chemical_formula_weight         63.35
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_audit_creation_date             2018-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            136
_cell_length_a                   19.4199(15)
_cell_length_b                   19.4199(15)
_cell_length_c                   19.4199(15)
_cell_measurement_reflns_used    32000
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     7323.9(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  StoeStadiVari
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2113
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30685
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.296
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    0.703
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4301
_refine_diff_density_max         1.012
_refine_diff_density_min         -4.945
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.1675
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+1932.8269P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3247
_refine_ls_wR_factor_ref         0.3265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                688
_reflns_number_total             722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5009.cif
_cod_data_source_block           250k_cubic
_cod_original_cell_volume        7323.9(17)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1556837
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Others
 Fixed Uiso: Na(0.05) C2B(0.05) C2C(0.05) C2D(0.05) C2E(0.05)
;
_shelx_res_checksum              33549
_shelx_hkl_checksum              14851
_olex2_submission_special_instructions 'No special instructions were received'