#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010074.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_2010074
loop_
_publ_author_name
'Wenjie, L.'
'Genbo, S.'
'Yougping, H.'
_publ_section_title
;
 4-Amino-3-chlorobenzophenone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1638
_journal_page_last               1640
_journal_paper_doi               10.1107/S0108270194000843
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H10 Cl N O'
_chemical_formula_weight         231.68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'IntTabIV Tables 2.2A, 2.3.1.'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   24.07(2)
_cell_length_b                   12.216(7)
_cell_length_c                   7.406(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      9
_cell_measurement_theta_min      6
_cell_volume                     2178(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'no equivalent reflections'
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4268
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      1.41
_exptl_crystal_density_method    'flotation in?'
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.288
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         673
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.0048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          673
_reflns_number_total             2243
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            ab1116.cif
_cod_data_source_block           ab1116_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2178(6)
_cod_original_formula_sum        'C13 H10 Cl1 N1 O1'
_cod_database_code               2010074
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .07249(9) .2218(2) .0264(3)
O(1) -.1358(3) .3307(6) .1250(10)
N(1) .0673(3) .0164(6) .2350(10)
C(1) .0129(3) .1618(7) .1140(10)
C(2) -.0368(4) .2111(6) .0890(10)
C(3) -.0858(3) .1672(7) .1570(10)
C(4) -.0819(3) .0662(7) .2460(10)
C(5) -.0322(4) .0176(7) .2740(10)
C(6) .0175(4) .0615(8) .2030(10)
C(7) -.1383(4) .2294(7) .1350(10)
C(8) -.1927(3) .1743(7) .1270(10)
C(9) -.2391(4) .2317(8) .1840(10)
C(10) -.2912(4) .1870(10) .1620(10)
C(11) -.2985(4) .0830(10) .0870(10)
C(12) -.2515(5) .0268(7) .0270(10)
C(13) -.1993(4) .0695(7) .0500(10)
H(1) .0694 -.0529 .2965
H(2) .1007 .0518 .1957
H(3) -.0384 .2793 .0218
H(4) -.1152 .0326 .2901
H(5) -.0308 -.0491 .3420
H(6) -.2352 .3023 .2372
H(7) -.3234 .2263 .1978
H(8) -.3345 .0504 .0730
H(9) -.2554 -.0438 -.0308
H(10) -.1679 .0276 .0113
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(2) C(1) C(6) 121.6(8) yes
C(2) C(1) Cl(1) 119.6(7) yes
C(6) C(1) Cl(1) 118.8(7) yes
C(1) C(2) C(3) 122.2(7) yes
C(2) C(3) C(4) 116.8(8) yes
C(2) C(3) C(7) 119.2(7) yes
C(4) C(3) C(7) 124.0(8) yes
C(5) C(4) C(3) 121.1(8) yes
C(4) C(5) C(6) 121.9(8) yes
N(1) C(6) C(1) 120.9(9) yes
N(1) C(6) C(5) 122.5(8) yes
C(1) C(6) C(5) 116.3(9) yes
O(1) C(7) C(8) 119.8(9) yes
O(1) C(7) C(3) 118.4(9) yes
C(8) C(7) C(3) 121.9(8) yes
C(9) C(8) C(13) 119.5(8) yes
C(9) C(8) C(7) 118.3(8) yes
C(13) C(8) C(7) 121.9(8) yes
C(10) C(9) C(8) 119.8(9) yes
C(9) C(10) C(11) 121.0(10) yes
C(10) C(11) C(12) 118.0(10) yes
C(13) C(12) C(11) 121.1(9) yes
C(12) C(13) C(8) 119.7(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(1) 1.734(8) yes
O(1) C(7) 1.241(9) yes
N(1) C(6) 1.340(10) yes
C(1) C(2) 1.350(10) yes
C(1) C(6) 1.400(10) yes
C(2) C(3) 1.390(10) yes
C(3) C(7) 1.480(10) yes
C(4) C(5) 1.350(10) yes
C(5) C(6) 1.410(10) yes
C(7) C(8) 1.470(10) yes
C(8) C(9) 1.380(10) yes
C(8) C(13) 1.410(10) yes
C(9) C(10) 1.380(10) yes
C(10) C(11) 1.390(10) yes
C(11) C(12) 1.400(10) yes
C(12) C(13) 1.370(10) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 347297
