Hydrogen bonds and C—H···O interactions in 2-(2-methylbenzyl)malonic acid at 150K
Gerkin, Roger E.; Acta Crystallographica Section C 56 (2000) 853–854; doi:10.1107/S0108270100006235

data_2011121
_publ_section_title
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 Hydrogen bonds and C---H&#x00B7;&#x00B7;&#x00B7;O interactions in
 2-(2-methylbenzyl)malonic acid at 150K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              853
_journal_page_last               854
_journal_paper_doi               10.1107/S0108270100006235
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C11 H12 O4'
_chemical_formula_sum            'C11 H12 O4'
_chemical_formula_weight         208.21
_chemical_name_common
;
 2-(2-methylbenzyl)malonic acid
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3705(2)
_cell_length_b                   9.7132(2)
_cell_length_c                   19.0382(3)
_cell_measurement_reflns_used    38725
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.47
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_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       '  COLLECT (Nonius, 1999)'
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_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
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'TEXSAN (Molecular Structure Corporation, 1995)'
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_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max .998
_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  .056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38725
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    .100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
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_refine_diff_density_max         .38
_refine_diff_density_min         -.33
_refine_ls_extinction_coef       ' 5.5(10) \\times 10^-7^ '
_refine_ls_extinction_method     'Zachariasen (1963, 1968)'
_refine_ls_goodness_of_fit_ref   1.97
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     145
_refine_ls_number_reflns         2408
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_refine_ls_shift/su_max          .0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^~cs~ + (0.018I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .085
_reflns_number_gt                1777
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_reflns_threshold_expression     'I >2.00\s~I~'
_cod_data_source_file            fr1275.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 
;
_cod_original_cell_volume        2102.65(11)
_cod_database_code               2011121