Two Highly Substituted Methylenecyclopropanes
Delanghe, P. H. M.; Lautens, M.; Lough, A. J.; Acta Crystallographica Section C 51 (1995) 700–703; doi:10.1107/S0108270194011182

data_2003337
_publ_section_title
;
 Two Highly Substituted Methylenecyclopropanes
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              700
_journal_page_last               703
_journal_paper_doi               10.1107/S0108270194011182
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H20 O'
_chemical_formula_weight         180.3
_chemical_name_systematic
;
 (R*,R*)-\a-(1-Methyl-3-methylenecyclopropyl)-cyclohexanemethanol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.290(2)
_cell_length_b                   19.433(2)
_cell_length_c                   11.782(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.1
_cell_measurement_theta_min      20.5
_cell_volume                     2277.7(7)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD-4 Software (Siemens, 1993)'
_computing_molecular_graphics    'SHELXTL/PC XP (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL/PC XPUBL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL/PC XLS3 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL/PC XS (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4603
_diffrn_reflns_theta_max         52.7
_diffrn_reflns_theta_min         4.2
_diffrn_standards_decay_%        'linear correction for 77% intensity decay'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    ' H atoms riding, C-H 0.96\%A, O---H refxyzU'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2353
_refine_ls_R_factor_obs          0.0515
_refine_ls_shift/esd_max         0.26
_refine_ls_shift/esd_mean        0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0010F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0743
_refine_ls_wR_factor_obs         0.0610
_reflns_number_observed          1528
_reflns_number_total             4412
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            fg1036.cif
_cod_data_source_block           methyl
_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:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0010F^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) +
0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2277.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H20 O1'
_cod_database_code               2003337