Novel structural determination of a bilayer network formed by a tripodal lipophilic amide in the presence of anions
Danby, Andrew; Seib, Larry; Bowman-James, Kristin; Alcock, Nathaniel W.; Chemical Communications  (2000) 973–; doi:10.1039/a909341i

data_7110800
_publ_section_title
;
 Novel structural determination of a bilayer network formed by a tripodal
 lipophilic amide in the presence of anions
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              973
_journal_paper_doi               10.1039/a909341i
_journal_year                    2000
_chemical_formula_sum            'C30 H61 N5 O6'
_chemical_formula_weight         587.84
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.383(3)
_cell_length_b                   58.887(5)
_cell_length_c                   14.673(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      18.1
_cell_volume                     7243(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.07236
_diffrn_orient_matrix_UB_12      -0.01348
_diffrn_orient_matrix_UB_13      -0.00291
_diffrn_orient_matrix_UB_21      0.09334
_diffrn_orient_matrix_UB_22      0.01028
_diffrn_orient_matrix_UB_23      -0.00986
_diffrn_orient_matrix_UB_31      0.01678
_diffrn_orient_matrix_UB_32      0.00092
_diffrn_orient_matrix_UB_33      0.06737
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.109
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6144
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            Clear
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_exptl_crystal_density_meas      ?
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_exptl_crystal_size_mid          0.40
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_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0680
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2647
_reflns_number_total             6139
_reflns_threshold_expression     I3.00\s(I)
_cod_data_source_file            a909341isup1.cif
_cod_data_source_block           Crystal_280
_cod_depositor_comments
;
 Changing values of the '_atom_site_label' data item to match those of related
 data items (e. g. '_geom_bond_atom_site_label_1') in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-04

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        7244(2)
_cod_original_sg_symbol_H-M      'P c c n    '
_cod_original_formula_sum        'C30 H61 N5 O6 '
_cod_database_code               7110800