#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009740.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_2009740
loop_
_publ_author_name
'Berger, B.'
'Bolte, M.'
_publ_section_title
;
 3-Bromo-6-methylamino-2'-methoxybenzophenone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              773
_journal_page_last               775
_journal_paper_doi               10.1107/S0108270193011217
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H14 Br1 N1 O2'
_chemical_formula_sum            'C15 H14 Br N O2'
_chemical_formula_weight         320.2
_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           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.610(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.845(4)
_cell_length_b                   7.9270(10)
_cell_length_c                   17.080(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      58.0
_cell_measurement_theta_min      36.5
_cell_volume                     2821.2(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5427
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.97
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       'transparent block'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       '\c = 0.0017(2)'
_refine_ls_extinction_method
'empirical, F* = F[1 + 0.002\cF²/sin(2θ)]^-1/4^'
_refine_ls_goodness_of_fit_obs   5.10
_refine_ls_hydrogen_treatment    'refxyz for H(N) and noref for H(C)'
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3996
_refine_ls_R_factor_obs          '0.037 for F~o~ > 4\s(F)'
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F) + 0.00003F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.050 for all reflections'
_reflns_number_observed          3996
_reflns_number_total             4137
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sh1077.cif
_cod_data_source_block           sh1077_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.00003F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.00003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H14 Br1 N1 O2'
_cod_database_code               2009740
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .8790(2) .6784(4) .6505(2) .0790(10)
C(11) .8985(3) .7281(7) .5731(2) .123(2)
C(5) .83100(10) .5583(3) .7969(2) .0480(10)
O(5) .79280(10) .5466(3) .74130(10) .0790(10)
C(5A) .89470(10) .6301(3) .7895(2) .0470(10)
C(6) .93520(10) .6416(3) .8564(2) .0520(10)
C(7) .9956(2) .7061(4) .8519(2) .0690(10)
Br(7) 1.05060(10) .71920(10) .94160(10) .1120(10)
C(8) 1.0175(2) .7629(5) .7796(3) .084(2)
C(9) .9791(2) .7543(5) .7144(3) .082(2)
C(9A) .9170(2) .6879(4) .7159(2) .0600(10)
C(1') .80880(10) .4950(3) .8748(2) .0450(10)
C(2') .82340(10) .3317(4) .8998(2) .0460(10)
O(21') .86430(10) .2462(3) .85350(10) .0630(10)
C(21') .8737(2) .0697(4) .8682(3) .0800(10)
C(3') .79620(10) .2698(4) .9669(2) .0590(10)
C(4') .7557(2) .3700(5) 1.0087(2) .0710(10)
C(5') .7412(2) .5305(5) .9852(2) .0750(10)
C(6') .76770(10) .5927(4) .9176(2) .0610(10)
N(1B) .46930(10) .7710(3) .3883(2) .0580(10)
C(11B) .41260(10) .8515(4) .4184(2) .0680(10)
C(5B) .58070(10) .6178(4) .3183(2) .0480(10)
O(5B) .54260(10) .6772(3) .26990(10) .0770(10)
C(5AB) .57400(10) .6390(3) .40300(10) .0430(10)
C(6B) .62370(10) .5868(3) .45320(10) .0440(10)
C(7B) .61990(10) .6057(3) .5327(2) .0490(10)
Br(7B) .69040(10) .54350(10) .59980(10) .0660(10)
C(8B) .5651(2) .6712(4) .5648(2) .0560(10)
C(9B) .51500(10) .7226(4) .5166(2) .0530(10)
C(9AB) .51790(10) .7131(3) .4347(2) .0450(10)
C(1'B) .63820(10) .5260(4) .28900(10) .0480(10)
C(2'B) .64390(10) .3500(4) .2945(2) .0470(10)
O(21B) .59420(10) .2693(3) .32910(10) .0640(10)
C(21B) .5938(2) .0886(4) .3275(3) .0810(10)
C(3'B) .69690(10) .2698(4) .2651(2) .0540(10)
C(4'B) .7433(2) .3636(5) .2292(2) .0640(10)
C(5'B) .7378(2) .5359(5) .2222(2) .0690(10)
C(6'B) .68500(10) .6152(4) .2522(2) .0580(10)
H(1) .8391(7) .637(4) .655(2) .080
H(11A) .9109 .8447 .5734 .184
H(11B) .8608 .7138 .5402 .184
H(11C) .9328 .6610 .5532 .184
H(6) .9201 .6034 .9059 .062
H(8) 1.0600 .8084 .7764 .100
H(9) .9951 .7948 .6656 .098
H(21A) .8979 .0303 .8248 .119
H(21B) .8339 .0090 .8699 .119
H(21C) .8980 .0515 .9161 .119
H(3') .8055 .1571 .9843 .070
H(4') .7373 .3263 1.0554 .085
H(5') .7130 .5993 1.0152 .090
H(6') .7573 .7050 .9003 .073
H(1B) .4746(16) .768(4) .3362(3) .070
H(11D) .3898 .7702 .4486 .100
H(11E) .3856 .8896 .3755 .100
H(11F) .4244 .9457 .4510 .100
H(6B) .6613 .5366 .4319 .052
H(8B) .5620 .6808 .6206 .067
H(9B) .4769 .7662 .5395 .063
H(21D) .5549 .0466 .3489 .121
H(21E) .6299 .0492 .3586 .121
H(21F) .5974 .0489 .2747 .121
H(3'B) .7013 .1496 .2696 .065
H(4'B) .7801 .3078 .2088 .077
H(5'B) .7703 .6000 .1968 .083
H(6'B) .6809 .7354 .2471 .069
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(11) N(1) C(9A) 124.4(4) yes
O(5) C(5) C(1') 116.8(2) yes
C(5) C(5A) C(6) 119.0(2) yes
C(6) C(5A) C(9A) 119.6(3) yes
C(6) C(7) Br(7) 121.0(3) yes
Br(7) C(7) C(8) 119.4(3) yes
C(8) C(9) C(9A) 121.9(4) yes
N(1) C(9A) C(9) 121.8(3) yes
C(5) C(1') C(2') 120.7(2) yes
C(2') C(1') C(6') 119.5(3) yes
C(1') C(2') C(3') 119.5(3) yes
C(2') O(21') C(21') 118.0(3) yes
C(3') C(4') C(5') 121.4(3) yes
C(1') C(6') C(5') 120.7(3) yes
O(5B) C(5B) C(5AB) 122.9(3) yes
C(5AB) C(5B) C(1'B) 118.9(2) yes
C(5B) C(5AB) C(9AB) 121.6(2) yes
C(5AB) C(6B) C(7B) 121.0(2) yes
C(6B) C(7B) C(8B) 120.4(3) yes
C(7B) C(8B) C(9B) 119.7(3) yes
N(1B) C(9AB) C(5AB) 121.7(2) yes
C(5AB) C(9AB) C(9B) 117.3(2) yes
C(5B) C(1'B) C(6'B) 119.2(3) yes
C(1'B) C(2'B) O(21B) 115.5(2) yes
O(21B) C(2'B) C(3'B) 124.5(3) yes
C(2'B) C(3'B) C(4'B) 119.5(3) yes
C(4'B) C(5'B) C(6'B) 119.1(3) yes
O(5) C(5) C(5A) 122.5(3) yes
C(5A) C(5) C(1') 120.7(2) yes
C(5) C(5A) C(9A) 121.5(2) yes
C(5A) C(6) C(7) 120.9(3) yes
C(6) C(7) C(8) 119.6(3) yes
C(7) C(8) C(9) 120.6(4) yes
N(1) C(9A) C(5A) 120.8(3) yes
C(5A) C(9A) C(9) 117.5(3) yes
C(5) C(1') C(6') 119.4(3) yes
C(1') C(2') O(21') 114.9(2) yes
O(21') C(2') C(3') 125.7(3) yes
C(2') C(3') C(4') 119.9(3) yes
C(4') C(5') C(6') 119.1(3) yes
C(11B) N(1B) C(9AB) 123.2(3) yes
O(5B) C(5B) C(1'B) 118.1(2) yes
C(5B) C(5AB) C(6B) 119.0(2) yes
C(6B) C(5AB) C(9AB) 119.5(2) yes
C(6B) C(7B) BR(7B) 120.2(2) yes
Br(7B) C(7B) C(8B) 119.5(2) yes
C(8B) C(9B) C(9AB) 122.0(3) yes
N(1B) C(9AB) C(9B) 121.0(3) yes
C(5B) C(1'B) C(2'B) 121.8(2) yes
C(2'B) C(1'B) C(6'B) 118.9(3) yes
C(1'B) C(2'B) C(3'B) 120.0(3) yes
C(2'B) O(21B) C(21B) 117.5(3) yes
C(3'B) C(4'B) C(5'B) 121.1(3) yes
C(1'B) C(6'B) C(5'B) 121.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(11) 1.449(5) yes
C(5) O(5) 1.225(4) yes
C(5) C(1') 1.506(4) yes
C(5A) C(9A) 1.428(4) yes
C(7) Br(7) 1.891(4) yes
C(8) C(9) 1.355(6) yes
C(1') C(2') 1.393(4) yes
C(2') O(21') 1.360(3) yes
O(21') C(21') 1.433(4) yes
C(4') C(5') 1.366(6) yes
N(1B) C(11B) 1.449(4) yes
C(5B) O(5B) 1.224(3) yes
C(5B) C(1'B) 1.499(4) yes
C(5AB) C(9AB) 1.428(4) yes
C(7B) Br(7B) 1.903(3) yes
C(8B) C(9B) 1.373(4) yes
C(1'B) C(2'B) 1.403(4) yes
C(2'B) O(21B) 1.367(3) yes
O(21B) C(21B) 1.433(4) yes
C(4'B) C(5'B) 1.376(5) yes
N(1) C(9A) 1.353(4) yes
C(5) C(5A) 1.455(4) yes
C(5A) C(6) 1.403(4) yes
C(6) C(7) 1.364(4) yes
C(7) C(8) 1.402(6) yes
C(9) C(9A) 1.399(5) yes
C(1') C(6') 1.381(4) yes
C(2') C(3') 1.384(4) yes
C(3') C(4') 1.372(5) yes
C(5') C(6') 1.384(5) yes
N(1B) C(9AB) 1.351(4) yes
C(5B) C(5AB) 1.468(4) yes
C(5AB) C(6B) 1.391(4) yes
C(6B) C(7B) 1.371(4) yes
C(7B) C(8B) 1.383(4) yes
C(9B) C(9AB) 1.402(4) yes
C(1'B) C(6'B) 1.372(4) yes
C(2'B) C(3'B) 1.381(4) yes
C(3'B) C(4'B) 1.378(4) yes
C(5'B) C(6'B) 1.378(5) yes
