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_1556838
_publ_section_title
;
 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         '0.02(C16 O272 Si136), 0.02(C20.75)'
_chemical_formula_sum            'C0.58 Na0.02 O4.53 Si2.27'
_chemical_formula_weight         143.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-A 2yab'
_space_group_name_H-M_alt        'A 1 2/n 1'
_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                 109.47
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            60
_cell_length_a                   23.834(5)
_cell_length_b                   13.760(5)
_cell_length_c                   23.833(3)
_cell_measurement_reflns_used    61878
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     7369(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  StoeStadiVari
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            92816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.318
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    0.699
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4301
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         19260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1495P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7236
_reflns_number_total             19260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5009.cif
_cod_data_source_block           200k_mcl
_cod_original_sg_symbol_Hall     '-A 2yac'
_cod_database_code               1556838
_shelxl_version_number           2012-9
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.48893
 0.51107
2. Others
 Uiso(O1A)=Uiso(O1B)=Uiso(O1C)=Uiso(O1D)=Uiso(O1E)=Uiso(O1F)=Uiso(O1G)=
 Uiso(O1H)=Uiso(O1I)=Uiso(O1J)=Uiso(O1K)=Uiso(O1L)=Uiso(O1M)=FVAR(1)
 Uiso(O2A)=Uiso(O2B)=Uiso(O2C)=Uiso(O2D)=Uiso(O2E)=Uiso(O2F)=Uiso(O2G)=
 Uiso(O2H)=Uiso(O2I)=Uiso(O2J)=Uiso(O2K)=Uiso(O2L)=FVAR(2)
 Uiso(O3A)=Uiso(O3B)=Uiso(O3C)=Uiso(O3D)=Uiso(O3E)=Uiso(O3F)=FVAR(3)
 Uiso(O4A)=Uiso(O4B)=Uiso(O4C)=Uiso(O4D)=FVAR(4)
 Uiso(Si1A)=Uiso(Si1B)=Uiso(Si1C)=Uiso(Si1D)=Uiso(Si1E)=Uiso(Si1F)=Uiso(Si1G)=
 Uiso(Si1H)=Uiso(Si1I)=Uiso(Si1J)=Uiso(Si1K)=Uiso(Si1L)=FVAR(5)
 Uiso(Si2A)=Uiso(Si2B)=Uiso(Si2C)=Uiso(Si2D)=FVAR(6)
 Fixed Uiso: C2A(0.05) C2B(0.05) C2C(0.05) C2D(0.05) C2E(0.05) C2F(0.05)
 C2G(0.05) C2H(0.05) C2I(0.05) C2J(0.05) C2K(0.05) C2L(0.05)
;
_shelx_res_checksum              28905
_shelx_hkl_checksum              67145
_olex2_submission_special_instructions 'No special instructions were received'