Low-density hydrogen-bonded networks in crystals and at the air/water interface
Plaut, David J.; Lund, Kristian M.; Ward, Michael D.; Chemical Communications  (2000) 769–; doi:10.1039/a910252n

data_7110835
_publ_section_title
;
 Low-density hydrogen-bonded networks in crystals and at the air/water
 interface
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              769
_journal_paper_doi               10.1039/a910252n
_journal_year                    2000
_chemical_compound_source        'D. Plaut, Prof. M. Ward'
_chemical_formula_sum            'C54 H96 N3 O9'
_chemical_formula_weight         931.34
_chemical_name_common
'tris-dicyclohexyammoniumtrimesate isopropanol clathrate '
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                107.648(1)
_cell_angle_beta                 105.627(1)
_cell_angle_gamma                97.211(1)
_cell_formula_units_Z            2
_cell_length_a                   10.5401(6)
_cell_length_b                   15.815(1)
_cell_length_c                   18.711(1)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    173(2)
_cell_volume                     2788.4(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Siemens'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART CCD System, Bruker'
_diffrn_measurement_method       'area detector, omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22227
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.703642
_exptl_absorpt_correction_type   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9779
_refine_ls_number_restraints     6
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_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_obs          0.0642
_refine_ls_shift/esd_max         0.043
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2091
_refine_ls_wR_factor_obs         0.1895
_reflns_number_observed          5851
_reflns_number_total             9779
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a910252nsup1.cif
_cod_data_source_block           99163sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2788.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110835