First supramolecular poly(taco complex)Electronic supplementary information (ESI) available: experimental details. See http://www.rsc.org/suppdata/cc/b3/b302682e/
Huang, Feihe; Fronczek, Frank R.; Gibson, Harry W.; Chemical Communications  (2003) 1480–; doi:10.1039/b302682e

data_7111287
_publ_section_title
;
 First supramolecular poly(taco complex)Electronic supplementary
 information (ESI) available: experimental details. See
 http://www.rsc.org/suppdata/cc/b3/b302682e/
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1480
_journal_paper_doi               10.1039/b302682e
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C62 H80 F12 N4 O16 P2 '
_chemical_formula_sum            'C62 H80 F12 N4 O16 P2'
_chemical_formula_weight         1427.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             03-23-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 99.557(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.594(1)
_cell_length_b                   22.508(3)
_cell_length_c                   28.391(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6675.9(16)
_computing_cell_refinement
; 
USER DEFINED 6 
;
_computing_data_collection
; 
DATA COLLECTION 
;
_computing_data_reduction
; 
USER DEFINED 5 
;
_computing_molecular_graphics
; 
CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11912
_diffrn_reflns_theta_full        25.345
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.771
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   'multi-scan method using Scalepack'
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       ' blade '
_exptl_crystal_F_000             2984.000
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       31.2(265)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9604
_refine_ls_number_parameters     436
_refine_ls_number_reflns         3366
_refine_ls_R_factor_all          0.1859
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.000159
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method == Prince modified Chebychev polynomial, (Watkin, 1994) 
W == [weight] * [1-(deltaF/6*sigmaF)^2]^2 

36.6 46.7 16.9 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2262
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2019
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                3366
_reflns_number_total             6103
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b302682esup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C62 H80 F12 N4 O16 P2 '
_cod_database_code               7111287