Structures of some methylenecyclobutanols and transposed derivatives
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Brosse, N.; Caubère, P.; Acta Crystallographica Section C 49 (1993) 1098–1103; doi:10.1107/S0108270192012927

data_2001590
_publ_section_title
;
 Structures of some methylenecyclobutanols and transposed derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1098
_journal_page_last               1103
_journal_paper_doi               10.1107/S0108270192012927
_journal_volume                  49
_journal_year                    1993
_chemical_formula_analytical     ' C12 H20 O2 '
_chemical_formula_moiety         ' C12 H20 O2 '
_chemical_formula_sum            'C12 H20 O2'
_chemical_formula_weight         196.29
_chemical_name_systematic
;
  cis,syn,cis-1-methoxy-tricyclo[6.3.0.0^2,6^]undecan-7-ol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   14.317(2)
_cell_length_b                   12.020(2)
_cell_length_c                   6.4900(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39
_cell_measurement_theta_min      20
_cell_volume                     1116.9(3)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia)'
_computing_data_reduction        'DIFAU (Ugozzoli et al.)'
_computing_molecular_graphics    'ORTEP (Johnson)'
_computing_publication_material  'PARST (Nardelli)'
_computing_structure_refinement  'SHELX76 (Sheldrick)'
_computing_structure_solution    'SHELX86 (Sheldrick)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       'profile data from \q/2\q'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'standard Cu anode'
_diffrn_radiation_type           'X-ray CuK\a mean'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1269
_diffrn_reflns_reduction_process
;
Standard. Lp correction
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .5762
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1673
_exptl_crystal_description
;
  Small prisms
;
_exptl_crystal_F_000             432.0
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.09
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details
;
 Not determined.
;
_refine_ls_extinction_coef       0.000062(4)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   0.6603
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     207
_refine_ls_number_reflns         798
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F~o~)+0.005F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0534
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1008.cif
_cod_data_source_block           6
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F~o~)+0.005F~o~^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~o~)+0.005F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P 21 21 21'
_cod_original_formula_sum        ' C12 H20 O2 '
_cod_database_code               2001590