Absolute Configuration of a Tetrachloro Monoterpene from <i>Plocamium cartilagineum</i>
Rivera, Patricio; Manríquez, Victor; Wittke, Oscar; Acta Crystallographica Section C 54 (1998) 816–818; doi:10.1107/S0108270197017976

data_2007310
_publ_section_title
;
 Absolute Configuration of a Tetrachloro Monoterpene from <i>Plocamium
 cartilagineum</i>
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              816
_journal_page_last               818
_journal_paper_doi               10.1107/S0108270197017976
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C10 H14 Cl4'
_chemical_formula_weight         276.01
_chemical_name_systematic
;
(1R*,2R*,4R*,5S*,1'E)-1,2,4-trichloro-5-(2'-chloroethenyl-1,5-
dimethylcyclohexane)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2690(10)
_cell_length_b                   8.030(2)
_cell_length_c                   11.055(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     626.8(2)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC Siemens (1991)'
_computing_data_reduction        'XDISK (SHELXTL; Sheldrick, 1994)'
_computing_molecular_graphics    'XP (SHELXTL)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0102
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2534
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_obs          .0258
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0724
_refine_ls_wR_factor_obs         .0713
_reflns_number_observed          2100
_reflns_number_total             '2159 (including Friedel pairs)'
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1027.cif
_cod_data_source_block           natur
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0833P] 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^)+(0.0466P)^2^+0.0833P] 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 21'
_cod_database_code               2007310