Molecular braids: quintuple helical hydrogen bonded molecular network†
Jaunky, Wojciech; Hosseini, Mir Wais; Planeix, Jean Marc; Cian, André De; Kyritsakas, Nathalie; Fischer, Jean; Chemical Communications  (1999) 2313–; doi:10.1039/a906728k

data_7110698
_publ_section_title
;
 Molecular braids: quintuple helical hydrogen bonded molecular
 network&#x2020;
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2313
_journal_paper_doi               10.1039/a906728k
_journal_year                    1999
_chemical_formula_moiety         'C77 H77 N9 O8'
_chemical_formula_sum            'C77 H77 N9 O8'
_chemical_formula_weight         1256.53
_chemical_name_systematic        ' ?'
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.208(1)
_cell_length_b                   17.208(1)
_cell_length_c                   23.775(1)
_cell_measurement_reflns_used    45424
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     7040.1(6)
_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
;
  45424 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  35. mm.
 Scan angle =  1.6 deg 1 scans of  160 sec per frame.
 Data collection was divided into  1 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =   10.50 Omega =  180.00 Kappa =    0.00  132 frames
 Friedel pairs were not averaged. Internal R = 0.06
;
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.500
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45424
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.140
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.220
_refine_ls_goodness_of_fit_ref   1.676
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     376
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.308
_refine_ls_R_factor_gt           0.099
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          0.018
_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         0.224
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                2724
_reflns_number_total             10545
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            906728ksup1.cif
_cod_data_source_block           st430
_cod_depositor_comments
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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        7039(1)
_cod_original_sg_symbol_Hall     ' P 4w'
_cod_database_code               7110698