5-(2,6,6-Triméthyl-2-cyclohexen-1-yl)-3-[2-(2,6,6-triméthyl-2-cyclohexen-1-yl)éthenyl]-2-cyclohexen-1-one
Ginderow, D.; Acta Crystallographica Section C 51 (1995) 2455–2458; doi:10.1107/S0108270195006585

data_2004121
_publ_section_title
5-(2,6,6-Trim\'ethyl-2-cyclohexen-1-yl)-3-[2-(2,6,6-trim\'ethyl-2-cyclohexen-1-yl)\'ethenyl]-2-cyclohexen-1-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2455
_journal_page_last               2458
_journal_paper_doi               10.1107/S0108270195006585
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C26 H38 O'
_chemical_formula_weight         366.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.72(3)
_cell_angle_beta                 97.26(4)
_cell_angle_gamma                93.14(4)
_cell_formula_units_Z            2
_cell_length_a                   13.877(6)
_cell_length_b                   10.446(4)
_cell_length_c                   8.109(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      16.18
_cell_volume                     1146.7(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'flying stepscan (Logiciel Philips)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2287
_diffrn_reflns_theta_max         47.49
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        <2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         .174
_refine_diff_density_min         -.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_obs          0.0726
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1436P)^2^+0.3609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1999
_refine_ls_wR_factor_obs         0.1926
_reflns_number_observed          1923
_reflns_number_total             2088
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            du1111.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.1436P)^2^+0.3609P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.1436P)^2^+0.3609P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004121