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_7009939
_publ_section_title
;
 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         'C87 H94 Cl6 O8 Si2'
_chemical_formula_sum            'C87 H94 Cl6 O8 Si2'
_chemical_formula_weight         1536.60
_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                97.489(2)
_cell_angle_beta                 101.974(2)
_cell_angle_gamma                97.733(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4684(5)
_cell_length_b                   17.5630(7)
_cell_length_c                   20.4767(5)
_cell_measurement_reflns_used    30386
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      1.4
_cell_volume                     3944.3(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
;
103 frames,246 sec/frame, delta phi = 1.7 deg. Each frame measured 2 times.
Detector to crystal distance 29 mm.
;
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30386
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.920
_refine_ls_goodness_of_fit_ref   1.618
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     930
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.137
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          0.043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                10852
_reflns_number_total             21194
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b004538l.txt
_cod_data_source_block           st343
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' 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^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3944.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009939