Isolation of equatorial conformers of chloro- and bromocyclohexane in a pure state as inclusion complexes with a host compound.
Hirano, Shinya; Toyota, Shinji; Toda, Fumio; Chemical communications (Cambridge, England)  (2004) 2354–2355; doi:10.1039/b409905m

data_7113377
_publ_section_title
;
 Isolation of equatorial conformers of chloro- and bromocyclohexane in a
 pure state as inclusion complexes with a host compound.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2354
_journal_page_last               2355
_journal_paper_doi               10.1039/b409905m
_journal_year                    2004
_chemical_formula_moiety         'C34 H30 F4 O4, C6 H11 Cl '
_chemical_formula_sum            'C40 H41 Cl F4 O4'
_chemical_formula_weight         697.21
_chemical_melting_point          227.8(3)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Oct 31 17:46:57 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90.791(1)
_cell_angle_beta                 89.982(1)
_cell_angle_gamma                107.375(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2812(4)
_cell_length_b                   12.5651(5)
_cell_length_c                   13.8054(8)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1701.89(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8715
_diffrn_measured_fraction_theta_max 0.8715
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11124
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.97
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6791
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.16000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                5214
_reflns_number_total             6791
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b409905m.txt
_cod_data_source_block           hirano_b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '227.5-228.0' was changed to
'227.8(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:
data name '_geom_hbond_site_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_hbond_site_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_hbond_site_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'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1701.9(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C40 H41 Cl F4 O4 '
_cod_database_code               7113377