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_2009964
_publ_section_title
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 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            'C26 H34 O4'
_chemical_formula_weight         410.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                88.05(2)
_cell_angle_beta                 83.27(2)
_cell_angle_gamma                84.69(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9020(10)
_cell_length_b                   10.0120(10)
_cell_length_c                   12.512(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      22
_cell_volume                     1226.3(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  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3997
_diffrn_reflns_theta_max         56
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       '\c = 0.014(2)'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   2.31
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3241
_refine_ls_R_factor_obs          0.066
_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         0.088
_reflns_number_observed          3241
_reflns_number_total             3640
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            hh1075.cif
_cod_data_source_block           hh1075_structure_2_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 
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_cod_original_cell_volume        1226.2(3)
_cod_database_code               2009964