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_7110836
_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            'C45 H75 N3 O6'
_chemical_formula_weight         754.08
_chemical_name_common
'tris-dicyclohexyammoniumtrimesate methanol-acetone clathrate'
_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                116.268(1)
_cell_angle_beta                 111.491(1)
_cell_angle_gamma                95.189(1)
_cell_formula_units_Z            4
_cell_length_a                   16.9805(3)
_cell_length_b                   19.5242(4)
_cell_length_c                   20.0428(4)
_cell_measurement_reflns_used    20573
_cell_measurement_temperature    173(2)
_cell_volume                     5284.2(2)
_computing_cell_refinement       'SAINT, Siemens'
_computing_data_collection       'SMART, Siemens'
_computing_data_reduction        'SAINT, Siemens'
_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, Siemens'
_diffrn_measurement_method       'area detector, omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35303
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.900245
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.948
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         17825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_obs          0.0563
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+2.1815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1478
_refine_ls_wR_factor_obs         0.1379
_reflns_number_observed          13363
_reflns_number_total             17825
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a910252nsup1.cif
_cod_data_source_block           99033sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+2.1815P] 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^)+(0.0613P)^2^+2.1815P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110836