3-(4-Bromophényl)-1-[4-(4-bromophényl)-3-butène-2-one-1-yl]-2-[3-(2,6,6-triméthyl-1-cyclohexène-1-yl)-2-propène-1-one-1-yl]-1,2,3,4,5,6,7,8-octahydro-8,8-diméthylnaphtalène
Ginderow, D.; Acta Crystallographica Section C 52 (1996) 256–259; doi:10.1107/S0108270195008985

data_2004428
_publ_section_title
3-(4-Bromoph\'enyl)-1-[4-(4-bromoph\'enyl)-3-but\`ene-2-one-1-yl]-2-[3-(2,6,6-trim\'ethyl-1-cyclohex\`ene-1-yl)-2-prop\`ene-1-one-1-yl]-1,2,3,4,5,6,7,8-octahydro-8,8-dim\'ethylnaphtal\`ene
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              256
_journal_page_last               259
_journal_paper_doi               10.1107/S0108270195008985
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C40 H46 Br2 O2'
_chemical_formula_sum            'C40 H46 Br2 O2'
_chemical_formula_weight         718.59
_chemical_name_systematic
;
1-{[4-(4-bromoph\'enyl)]-3-but\`ene-2-one-1-yl}-2-{[3-(2,6,6-trim\'ethyl-1-
cyclohex\`ene-1-yl)]-2-prop\`ene-1-one-1-yl}-3-[(4-bromoph\'enyl)-1-yl]-
1,2,3,4,5,6,7,8-octahydro-8,8-dim\'ethyl-naphtal\`ene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.16(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.093(9)
_cell_length_b                   25.688(10)
_cell_length_c                   6.050(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      17.90
_cell_volume                     3561(2)
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6457
_diffrn_reflns_theta_max         64.17
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        <2.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         .757
_refine_diff_density_min         -.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_obs          0.0517
_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^) + (0.0829P)^2^+3.6442P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1694
_refine_ls_wR_factor_obs         0.1452
_reflns_number_observed          4358
_reflns_number_total             5849
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            pa1183.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0829P)^2^+3.6442P] 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^) +
(0.0829P)^2^+3.6442P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3561.(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004428