C—H···O interactions in diethyl 5,5',6,6'-tetramethylbiphenyl-2,2'-dicarboxylate at 193K
Gerkin, Roger E.; Acta Crystallographica Section C 56 (2000) 1024–1025; doi:10.1107/S0108270100007022

data_2011207
_publ_section_title
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 C---H&#x00B7;&#x00B7;&#x00B7;O interactions in diethyl
 5,5',6,6'-tetramethylbiphenyl-2,2'-dicarboxylate at 193K
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1024
_journal_page_last               1025
_journal_paper_doi               10.1107/S0108270100007022
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C22 H26 O4'
_chemical_formula_sum            'C22 H26 O4'
_chemical_formula_weight         354.45
_chemical_name_common
;
 diethyl 5, 6, 5',6'-tetramethylbiphenyl-2, 2'-dicarboxylate #
;
_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                92.9965(10)
_cell_angle_beta                 90.1788(10)
_cell_angle_gamma                113.3672(9)
_cell_formula_units_Z            2
_cell_length_a                   8.9719(2)
_cell_length_b                   10.7632(2)
_cell_length_c                   10.8399(2)
_cell_measurement_reflns_used    22068
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.06
_cell_volume                     959.28(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       '  COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and PLATON (Spek, 1990)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'omega scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22068
_diffrn_reflns_theta_max         27.52
_exptl_absorpt_coefficient_mu    .083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut slab '
_exptl_crystal_F_000             380
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .27
_refine_diff_density_max         .33
_refine_diff_density_min         -.24
_refine_ls_goodness_of_fit_ref   1.94
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4374
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     '1/[\s^2^~cs~ + (0.035I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .125
_reflns_number_gt                3340
_reflns_number_total             4374
_reflns_threshold_expression     'I >2.00\s~I~'
_cod_data_source_file            fr1277.cif
_cod_data_source_block           I
_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 
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_cod_database_code               2011207