Dimethyl[3,3,4,4,5,5-hexamethyl-1(<i>E</i>),2(<i>E</i>)cyclopentandiylidene]diacetate, C~17~H~26~O~4~
Jerzykiewicz, Lucjan B.; Lis, Tadeusz; Baran, Janusz; Dziewońska-Baran, Danuta; Acta Crystallographica Section C 50 (1994) 729–732; doi:10.1107/S0108270193011837

data_2009714
_publ_contact_author
;
               L. Jerzykiewicz
               Institute of Chemistry
               University of Wroc\/law
               14 Joliot-Curie St
               50-383 Wroc\/law
               Poland
;
_publ_section_title
;Dimethyl[3,3,4,4,5,5-hexamethyl-1(<i>E</i>),2(<i>E</i>)cyclopentandiylidene]diacetate,
 C~17~H~26~O~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              729
_journal_page_last               732
_journal_paper_doi               10.1107/S0108270193011837
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C17 H26 O4'
_chemical_formula_weight         294.39
_chemical_name_systematic
;
Dimethyl (3,3,4,4,5,5-Hexamethylcyclopentanylidene)-1(E),2(E)-diacetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 107.45(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.655(7)
_cell_length_b                   11.436(8)
_cell_length_c                   19.541(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1632(2)
_computing_data_collection       'Kuma KM-4 software'
_computing_structure_refinement  'XTL/E-XTL (Syntex, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1990)'
_diffrn_ambient_temperature      288.0(10)
_diffrn_measurement_device
'Kuma KM-4 computer-controlled four-cicle \k-axis diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  '0.0149 (289 reflns)'
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3655
_diffrn_reflns_reduction_process 'Kuma KM-4 software'
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -8
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.116
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198(3)
_exptl_crystal_density_meas      1.18
_exptl_crystal_density_method    'flotation in KCl/H~2~O solution'
_exptl_crystal_description       'platy shape'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.12
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           block-diagonal
_refine_ls_number_constraints    0
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          2764
_reflns_number_total             3042
_reflns_observed_criterion       ref_observed_if_F_>_6_sigma(F)
_cod_data_source_file            ka1052.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(Fo)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1632(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009714