<i>cis</i>- and <i>trans</i>-Dimethyl Spiro[(4',4'-dimethyl-2',6'-dioxacyclohexane)-1',3-(4-methylenebicyclo[3.3.0]octane)]-2,2-dicarboxylate
Yamada, T.; Uekusa, H.; Ohashi, Y.; Yamago, S.; Wang, X. Q.; Nakamura, E.; Acta Crystallographica Section C 51 (1995) 1137–1139; doi:10.1107/S010827019401276X

data_2003518
_publ_section_title
;<i>cis</i>- and <i>trans</i>-Dimethyl
 Spiro[(4',4'-dimethyl-2',6'-dioxacyclohexane)-1',3-(4-methylenebicyclo[3.3.0]octane)]-2,2-dicarboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1137
_journal_page_last               1139
_journal_paper_doi               10.1107/S010827019401276X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H26 O6'
_chemical_formula_structural     'C18 H26 O6'
_chemical_formula_sum            'C18 H26 O6'
_chemical_formula_weight         338.39
_chemical_name_systematic
;
 Spiro[(4',4'-dimethyl-2',6'-dioxa-cyclohexane)-
1',3-(trans-4-methylene-bicyclo[3.3.0]octane)]-2,2-dimethylcarboxylate
 Spiro[(4',4'-dimethyl-2',6'-dioxa-cyclohexane)-
1',3-(cis-4-methylene-bicyclo[3.3.0]octane)]-2,2-dimethylcarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                97.29(5)
_cell_angle_beta                 97.71(5)
_cell_angle_gamma                105.58(3)
_cell_formula_units_Z            2
_cell_length_a                   8.960(4)
_cell_length_b                   11.507(6)
_cell_length_c                   8.889(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.020
_cell_measurement_theta_min      12.615
_cell_volume                     862.0(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3964
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        -3.23
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.147
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.2615P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.198
_refine_ls_wR_factor_obs         0.154
_reflns_number_observed          2101
_reflns_number_total             3964
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1138.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.2615P]' 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^)+(0.0919P)^2^+0.2615P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               2003518