Substituted diphenyl oxalates
George, C.; Lahti, P. M.; Modarelli, D. A.; Inceli, A.; Acta Crystallographica Section C 50 (1994) 1308–1312; doi:10.1107/S0108270193012235

data_2009963
_publ_section_title
;
 Substituted diphenyl oxalates
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1308
_journal_page_last               1312
_journal_paper_doi               10.1107/S0108270193012235
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H10 O4'
_chemical_formula_weight         242.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.620(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.622(2)
_cell_length_b                   7.8360(10)
_cell_length_c                   14.084(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233
_cell_measurement_theta_max      33
_cell_measurement_theta_min      21
_cell_volume                     1139.3(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1781
_diffrn_reflns_theta_max         56
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.83
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       '\c = 0.035(2)'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1354
_refine_ls_R_factor_obs          0.034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|) + 0.00023(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1354
_reflns_number_total             1494
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            hh1075.cif
_cod_data_source_block           hh1075_structure_1_of_3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(|F~o~|) +
0.00023(F~o~)^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^(|F~o~|) + 0.00023(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009963