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_7009941
_publ_section_title
;
 Directional 1-D inclusion networks: self-assembly of unsymmetrical
 koilands into directional koilates in the crystalline
 phase&#x200A;&#x2020;
;
_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         'C102 H104 O8 Si2'
_chemical_formula_sum            'C102 H104 O8 Si2'
_chemical_formula_weight         1514.13
_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                65.355(5)
_cell_angle_beta                 72.286(5)
_cell_angle_gamma                64.786(5)
_cell_formula_units_Z            2
_cell_length_a                   15.3269(5)
_cell_length_b                   17.4756(6)
_cell_length_c                   19.0824(6)
_cell_measurement_temperature    173
_cell_volume                     4152.8(3)
_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
;
  18973 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 =  1.9 deg 1 scans of  120 sec per frame.
 Data collection was divided into  5 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    6.40 Omega =    0.00 Kappa =    0.00   96 frames
 Set 2 Theta =   -3.10 Kappa =  139.00 Phi   =    0.00   20 frames
 Set 3 Theta =   -2.20 Kappa = -169.00 Phi   =    0.00   25 frames
 Set 4 Theta =   -6.40 Kappa =  -82.00 Phi   =    0.00   26 frames
 Set 5 Theta =   -6.40 Kappa =  -85.00 Phi   =    0.00   25 frames
 Friedel pairs were averaged. Internal R = 0.08
;
_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  0.080
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18973
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.930
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.117
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+0.2'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.342
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                11390
_reflns_number_total             18973
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b004538l.txt
_cod_data_source_block           st568
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+0.2' 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^)+0.0004 Fo^4^)+0.2'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4152.84(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009941