Deux Composés Trisubstitués de la 4-Méthylènecyclooctanone
Ginderow, Daria; Louis Fensterbank; Catherine Jorand-Lebrun; Max Malacria; Acta Crystallographica Section C 53 (1997) 1661–1665; doi:10.1107/S0108270197008391

data_2006717
_publ_section_title
;
 Deux Compos\'es Trisubstitu\'es de la 4-M\'ethyl\`enecyclooctanone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1661
_journal_page_last               1665
_journal_paper_doi               10.1107/S0108270197008391
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C21 H32 O7'
_chemical_formula_sum            'C21 H32 O7'
_chemical_formula_weight         396.47
_chemical_name_systematic
;
6,6'-di-t-butylcarbonyloxy-2-carbom\'ethoxy-4-m\'ethyl\`enecyclooctanone.
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.398(2)
_cell_length_b                   23.9650(10)
_cell_length_c                   14.687(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      23.75
_cell_volume                     2242.3(10)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3936
_diffrn_reflns_theta_max         64.92
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        -1.82
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         .158
_refine_diff_density_min         -.188
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_obs          .0403
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0793P)^2^+0.2487P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1175
_refine_ls_wR_factor_obs         .1128
_reflns_number_observed          3441
_reflns_number_total             3782
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1250.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(F~o~^2^)+(0.0793P)^2^+0.2487P] where P=(F~o~^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^(F~o~^2^)+(0.0793P)^2^+0.2487P] where
P=(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006717