#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010140
loop_
_publ_author_name
'Joshi, K.C.'
'Bohra, R.'
'Jain, R.'
'Arora, S.'
_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'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           SDP-Plus
_cell_angle_alpha                90.
_cell_angle_beta                 104.070(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.8310(10)
_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       ω/2θ
_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
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.209
_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/σ(F²)'
_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'
_cod_database_code               2010140
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .1810(4) .1459(4) .5221(3)
O(2) .1229(4) .2049(4) .3375(2)
O(3) .4900(4) -.1155(5) .7342(2)
O(4) .0254(4) .0089(4) .3500(2)
N(1) -.0671(4) -.0094(4) .1707(3)
N(2) -.0184(4) .2144(5) .1595(3)
N(3) .3510(4) -.0089(5) .6250(3)
C(1) -.1308(5) .0963(6) .0307(3)
C(2) -.1078(5) .1981(6) -.0232(3)
C(3) -.1666(6) .1922(7) -.1094(4)
C(4) -.2489(6) .0895(7) -.1418(4)
C(5) -.2705(6) -.0161(7) -.0888(4)
C(6) -.2133(5) -.0109(6) -.0033(3)
C(7) -.0695(5) .0982(5) .1235(3)
C(8) .3102(5) -.1007(6) .3989(3)
C(9) .3981(5) -.2018(6) .4032(3)
C(10) .4721(5) -.2398(6) .4812(4)
C(11) .4578(5) -.1788(6) .5557(4)
C(12) .3705(5) -.0745(5) .5532(3)
C(13) .2934(5) -.0345(5) .4727(3)
C(14) .1978(5) .0747(5) .4623(3)
C(15) .1082(5) .0951(5) .3747(3)
C(16) .4099(5) -.0335(6) .7092(3)
C(17) .3611(7) .0659(8) .7687(4)
H1na -.019(4) .011(5) .226(3)
H2 -.045(4) .270(5) .001(3)
H2nb .035(6) .244(7) .217(4)
H2na -.032(4) .301(5) .132(3)
H3 -.155(4) .250(5) -.146(3)
H3n .302(7) .093(8) .614(5)
H4 -.287(5) .133(6) -.205(4)
H5 -.339(5) -.088(6) -.114(3)
H6 -.234(5) -.089(5) .036(3)
H8 .255(4) -.082(4) .345(3)
H9 .408(3) -.239(4) .352(2)
H10 .536(4) -.316(4) .484(2)
H11 .508(5) -.217(5) .603(3)
H17b .313(4) .171(5) .734(3)
H17a .432(4) .159(5) .774(3)
H17c .382(4) .015(5) .807(3)
H1nb -.1070 -.0948 .1522
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(7) N(1) H1na 109(3) no
C(7) N(1) H1nb 125.6(4) no
H1na N(1) H1nb 126(3) no
C(7) N(2) H2nb 137(5) no
C(7) N(2) H2na 123(3) no
H2nb N(2) H2na 100(5) no
C(12) N(3) C(16) 128.2(5) yes
N(1) C(7) C(1) 121.6(4) yes
N(2) C(7) C(1) 119.2(5) yes
C(9) C(8) C(13) 121.5(5) yes
C(9) C(8) H8 118(3) no
C(13) C(8) H8 121(3) no
C(8) C(9) C(10) 119.4(5) yes
C(8) C(9) H9 118(2) no
C(12) N(3) H3n 116(4) no
C(16) N(3) H3n 113(5) no
C(2) C(1) C(6) 119.1(5) yes
C(2) C(1) C(7) 121.4(5) yes
C(6) C(1) C(7) 119.5(5) yes
C(1) C(2) C(3) 119.6(5) yes
C(1) C(2) H2 119(3) no
C(3) C(2) H2 122(3) no
C(2) C(3) C(4) 121.1(6) yes
C(2) C(3) H3 125(3) no
C(4) C(3) H3 114(3) no
C(3) C(4) C(5) 120.1(6) yes
C(3) C(4) H4 98(3) no
C(5) C(4) H4 141(4) no
C(4) C(5) C(6) 119.2(5) yes
C(4) C(5) H5 118(4) no
C(6) C(5) H5 122(3) no
C(1) C(6) C(5) 120.8(5) yes
C(1) C(6) H6 121(3) no
C(5) C(6) H6 118(3) no
N(1) C(7) N(2) 119.1(5) yes
N(3) C(16) C(17) 110.9(5) yes
C(16) C(17) H17b 115(3) no
C(16) C(17) H17a 102(3) no
C(16) C(17) H17c 91(4) no
C(10) C(9) H9 123(2) no
C(9) C(10) C(11) 121.1(5) yes
C(9) C(10) H10 119(2) no
C(11) C(10) H10 120(2) no
C(10) C(11) C(12) 120.9(5) yes
C(10) C(11) H11 112(4) no
C(12) C(11) H11 127(4) no
N(3) C(12) C(11) 123.9(4) yes
N(3) C(12) C(13) 117.6(5) yes
C(11) C(12) C(13) 118.4(5) yes
C(8) C(13) C(12) 118.7(5) yes
C(8) C(13) C(14) 118.1(4) yes
C(12) C(13) C(14) 123.2(5) yes
O(1) C(14) C(13) 123.5(4) yes
O(1) C(14) C(15) 117.9(5) yes
C(13) C(14) C(15) 118.4(5) yes
O(2) C(15) O(4) 126.7(5) yes
O(2) C(15) C(14) 115.4(4) yes
O(4) C(15) C(14) 117.9(5) yes
O(3) C(16) N(3) 125.7(5) yes
O(3) C(16) C(17) 123.4(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(7) 1.289(7) yes
N(2) C(7) 1.329(7) yes
C(1) C(2) 1.378(8) yes
C(1) C(6) 1.396(7) yes
C(1) C(7) 1.479(7) yes
C(2) C(3) 1.380(7) yes
C(3) C(4) 1.356(9) yes
C(4) C(5) 1.390(9) yes
C(5) C(6) 1.365(7) yes
O(1) C(14) 1.234(7) yes
O(2) C(15) 1.254(6) yes
O(3) C(16) 1.176(7) yes
O(4) C(15) 1.222(6) yes
N(3) C(12) 1.379(7) yes
N(3) C(16) 1.371(6) yes
C(8) C(9) 1.358(8) yes
C(8) C(13) 1.401(8) yes
C(9) C(10) 1.366(8) yes
C(10) C(11) 1.379(8) yes
C(11) C(12) 1.381(8) yes
C(12) C(13) 1.415(6) yes
C(13) C(14) 1.464(7) yes
C(14) C(15) 1.517(7) yes
C(16) C(17) 1.541(9) yes
N(1) H1na 0.94(4) no
N(1) H1nb 0.951(5) no
N(2) H2nb 1.00(6) no
N(2) H2na 0.95(5) no
N(3) H3n 1.13(8) no
C(2) H2 0.99(4) no
C(3) H3 0.85(5) no
C(4) H4 1.08(6) no
C(5) H5 1.03(5) no
C(6) H6 1.04(6) no
C(8) H8 0.95(4) no
C(9) H9 0.94(4) no
C(10) H10 1.01(4) no
C(11) H11 0.91(5) no
C(17) H17b 1.22(6) no
C(17) H17a 1.18(5) no
C(17) H17c 0.78(5) no
