Structure of the (2-acetamidobenzoyl)formate anion as the benzamidinium salt
Joshi, K.C.; Bohra, R.; Jain, R.; Arora, S.; Acta Crystallographica Section C 50 (1994) 1792–1794; doi:10.1107/S0108270193014179

data_2010140
_publ_section_title
;
 Structure of the (2-acetamidobenzoyl)formate anion as the
 benzamidinium salt
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1792
_journal_page_last               1794
_journal_paper_doi               10.1107/S0108270193014179
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C17 H17 N3 O4'
_chemical_formula_weight         327.34
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_alpha                90.
_cell_angle_beta                 104.070(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
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_cell_length_b                   9.723(2)
_cell_length_c                   16.087(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      4
_cell_volume                     1643.3(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3243
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  30
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_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_diff_density_min         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.68
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     285
_refine_ls_number_reflns         1097
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.21
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1097
_reflns_number_total             3079
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            al1059.cif
_cod_data_source_block           al1059_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F^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(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1643.4
_cod_original_sg_symbol_H-M      'P 21/c'
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