Directional 1-D inclusion networks: self-assembly of unsymmetrical koilands into directional koilates in the crystalline phase †
Martz, J.; Graf, E.; Hosseini, M. W.; De Cian, A.; Fischer, J.; Journal of the Chemical Society, Dalton Transactions  (2000) 3791–; doi:10.1039/b004538l

data_7009940
_publ_section_title
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 Directional 1-D inclusion networks: self-assembly of unsymmetrical
 koilands into directional koilates in the crystalline
 phase&#x200A;&#x2020;
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_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3791
_journal_paper_doi               10.1039/b004538l
_journal_year                    2000
_chemical_formula_moiety         'C100 H108 O8 Si2'
_chemical_formula_sum            'C100 H108 O8 Si2'
_chemical_formula_weight         1494.14
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.191(5)
_cell_angle_beta                 98.867(5)
_cell_angle_gamma                106.834(5)
_cell_formula_units_Z            2
_cell_length_a                   12.7530(6)
_cell_length_b                   14.5330(6)
_cell_length_c                   25.010(1)
_cell_measurement_temperature    173
_cell_volume                     4261.7(4)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
  57465 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  1.8 deg 1 scans of   90 sec per frame.
 Data collection was divided into  5 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    8.50 Omega =  180.00 Kappa =    0.00  101 frames
 Set 2 Theta =   -4.30 Kappa = -173.00 Phi   =    0.00   24 frames
 Set 3 Theta =   -8.40 Kappa =  174.00 Phi   =    0.00   38 frames
 Set 4 Theta =    7.40 Kappa =  -41.00 Phi   =    0.00   56 frames
 Set 5 Theta =   -6.40 Kappa =  -68.00 Phi   =    0.00   61 frames
 Friedel pairs were averaged. Internal R = 0.05
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57465
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.400
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     949
_refine_ls_number_reflns         10123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_gt           0.088
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0016 Fo^4^)+4.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.240
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                10123
_reflns_number_total             19263
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b004538l.txt
_cod_data_source_block           st489
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0016
Fo^4^)+4.0' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0016 Fo^4^)+4.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4261.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009940