C—H···O interactions in dimethyl 6,6'-dimethoxy-3,3',5,5'-tetramethylbiphenyl-2,2'-dicarboxylate
Dobson, Allison J.; Gerkin, Roger E.; Acta Crystallographica Section C 55 (1999) 1496–1499; doi:10.1107/S0108270199007891

data_2008902
_publ_section_title
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 C---H&#x00B7;&#x00B7;&#x00B7;O interactions in dimethyl
 6,6'-dimethoxy-3,3',5,5'-tetramethylbiphenyl-2,2'-dicarboxylate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1496
_journal_page_last               1499
_journal_paper_doi               10.1107/S0108270199007891
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H26 O6'
_chemical_formula_sum            'C22 H26 O6'
_chemical_formula_weight         386.44
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8980(10)
_cell_length_b                   9.190(2)
_cell_length_c                   15.525(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      11.3
_cell_volume                     2125.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
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_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        3.58
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.31
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_refine_ls_extinction_coef       4.3E-7(3)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^~cs~ + (0.005 I)^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1069
_reflns_number_total             2455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1207.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 14 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^~cs~ + (0.005 I)^2^]
' 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^~cs~ +
(0.005 I)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2125.6(8)
_cod_database_code               2008902