A Fully Cyclo-Substituted Cyclohexane
Schormann, N.; Egert, E.; Acta Crystallographica Section C 52 (1996) 2254–2256; doi:10.1107/S0108270196003885

data_2005371
_publ_section_title
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 A Fully Cyclo-Substituted Cyclohexane
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2254
_journal_page_last               2256
_journal_paper_doi               10.1107/S0108270196003885
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H24 O3'
_chemical_formula_weight         288.4
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.734(2)
_cell_length_b                   8.281(1)
_cell_length_c                   6.530(1)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     742.67(18)
_computing_cell_refinement       'profile-fitting program'
_computing_data_collection       'profile-fitting program (Clegg, 1981)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1983)'
_computing_molecular_graphics    'XP SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL using blocked-cascade least squares'
_computing_structure_solution    'SHELXTL using direct methods'
_diffrn_measurement_device       'Stoe-Siemens four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1465
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_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    none
_exptl_crystal_description       block
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_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'H atoms riding, C-H 0.96\%A'
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_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          645
_reflns_number_total             746
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            jz1118.cif
_cod_data_source_block           jz1118a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.001F^2^]' 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^(F)+0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        742.7
_cod_database_code               2005371