Crystal structure of 2,6-dichloro-1,7,7-trimethyl-bicyclo[2.2.1]heptane, C10H16Cl2
Tao Zeng; Kai-Jing Li; Yong Li; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 393–; doi:

data_8102441
_publ_section_title
;
 Crystal structure of
 2,6-dichloro-1,7,7-trimethyl-bicyclo[2.2.1]heptane, C10H16Cl2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              393
_journal_volume                  224
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C10 H16 Cl2'
_chemical_formula_sum            'C10 H16 Cl2'
_chemical_formula_weight         207.13
_chemical_name_systematic
;
2,6-dichloro-1,7,7-trimethylbicyclo[2.2.1]heptane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.228(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6321(1)
_cell_length_b                   11.1976(2)
_cell_length_c                   12.5129(2)
_cell_measurement_reflns_used    1507
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.590
_cell_measurement_theta_min      2.44
_cell_volume                     1069.36(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Burker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Burker, 2000)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.611
_diffrn_measured_fraction_theta_max 0.611
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD '
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5439
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1022P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                1159
_reflns_number_total             1507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2607.cff
_cod_data_source_block           96
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102441