#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520273.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520273
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Dervisi, A.'
_publ_section_title
;
 C23H30AgBrN2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              415
_journal_year                    2008
_chemical_formula_sum            'C23 H30 Ag Br N2'
_chemical_formula_weight         522.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.7750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.49590(10)
_cell_length_b                   19.0544(2)
_cell_length_c                   13.9272(2)
_cell_measurement_reflns_used    17954
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2180.05(5)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29583
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.7693
_exptl_absorpt_correction_T_min  0.4040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.107
_refine_diff_density_min         -4.323
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0065(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1451P)²+30.8179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                4469
_reflns_number_total             4970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-415.cif
_cod_data_source_block           2007src1544
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and Dervisi, A. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/415)

More at:
http://ecrystals.chem.soton.ac.uk/415/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1520273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3630(7) 0.1040(3) 0.2272(4) 0.0105(11) Uani 1 1 d . . .
C2 C 0.4755(8) -0.0019(3) 0.3379(5) 0.0143(12) Uani 1 1 d . . .
H2A H 0.4046 -0.0432 0.3164 0.017 Uiso 1 1 calc R . .
H2B H 0.5153 -0.0035 0.4111 0.017 Uiso 1 1 calc R . .
C3 C 0.6206(8) -0.0057(3) 0.2920(5) 0.0156(12) Uani 1 1 d . . .
H3A H 0.7037 -0.0376 0.3322 0.019 Uiso 1 1 calc R . .
H3B H 0.6699 0.0415 0.2937 0.019 Uiso 1 1 calc R . .
C4 C 0.5722(9) -0.0320(4) 0.1846(5) 0.0201(14) Uani 1 1 d . . .
H4A H 0.6569 -0.0185 0.1507 0.024 Uiso 1 1 calc R . .
H4B H 0.5647 -0.0839 0.1841 0.024 Uiso 1 1 calc R . .
C5 C 0.4094(9) -0.0011(4) 0.1291(5) 0.0178(13) Uani 1 1 d . . .
H5A H 0.3929 -0.0097 0.0571 0.021 Uiso 1 1 calc R . .
H5B H 0.3212 -0.0254 0.1505 0.021 Uiso 1 1 calc R . .
C6 C 0.2978(7) 0.0878(3) 0.3820(4) 0.0099(11) Uani 1 1 d . . .
C7 C 0.1376(8) 0.0649(3) 0.3728(5) 0.0155(12) Uani 1 1 d . . .
C8 C 0.0497(8) 0.0214(4) 0.2856(6) 0.0222(14) Uani 1 1 d . . .
H8A H -0.0550 0.0059 0.2957 0.033 Uiso 1 1 calc R . .
H8B H 0.1159 -0.0197 0.2795 0.033 Uiso 1 1 calc R . .
H8C H 0.0308 0.0495 0.2249 0.033 Uiso 1 1 calc R . .
C9 C 0.0609(8) 0.0858(4) 0.4459(5) 0.0192(14) Uani 1 1 d . . .
H9 H -0.0471 0.0704 0.4412 0.023 Uiso 1 1 calc R . .
C10 C 0.1376(9) 0.1283(4) 0.5252(5) 0.0212(14) Uani 1 1 d . . .
C11 C 0.0504(11) 0.1505(4) 0.6016(6) 0.0294(17) Uani 1 1 d . . .
H11A H -0.0483 0.1222 0.5942 0.044 Uiso 1 1 calc R . .
H11B H 0.0207 0.2002 0.5922 0.044 Uiso 1 1 calc R . .
H11C H 0.1220 0.1436 0.6682 0.044 Uiso 1 1 calc R . .
C12 C 0.2982(9) 0.1495(3) 0.5327(5) 0.0172(13) Uani 1 1 d . . .
H12 H 0.3519 0.1785 0.5866 0.021 Uiso 1 1 calc R . .
C13 C 0.3815(8) 0.1289(3) 0.4623(5) 0.0143(12) Uani 1 1 d . . .
C14 C 0.5557(9) 0.1508(4) 0.4731(5) 0.0215(14) Uani 1 1 d . . .
H14A H 0.5808 0.1916 0.5173 0.032 Uiso 1 1 calc R . .
H14B H 0.5711 0.1631 0.4078 0.032 Uiso 1 1 calc R . .
H14C H 0.6284 0.1119 0.5014 0.032 Uiso 1 1 calc R . .
C15 C 0.3845(7) 0.1218(3) 0.0603(4) 0.0110(11) Uani 1 1 d . . .
C16 C 0.5275(8) 0.1493(3) 0.0413(5) 0.0141(12) Uani 1 1 d . . .
C17 C 0.6936(8) 0.1329(4) 0.1051(5) 0.0185(13) Uani 1 1 d . . .
H17A H 0.7323 0.0889 0.0831 0.028 Uiso 1 1 calc R . .
H17B H 0.6886 0.1283 0.1744 0.028 Uiso 1 1 calc R . .
H17C H 0.7685 0.1710 0.0998 0.028 Uiso 1 1 calc R . .
C18 C 0.5086(9) 0.1936(4) -0.0410(5) 0.0169(13) Uani 1 1 d . . .
H18 H 0.6027 0.2135 -0.0551 0.020 Uiso 1 1 calc R . .
C19 C 0.3571(10) 0.2092(3) -0.1027(5) 0.0190(14) Uani 1 1 d . . .
C20 C 0.3418(11) 0.2581(4) -0.1904(6) 0.0291(17) Uani 1 1 d . . .
H20A H 0.2269 0.2624 -0.2264 0.044 Uiso 1 1 calc R . .
H20B H 0.4038 0.2391 -0.2350 0.044 Uiso 1 1 calc R . .
H20C H 0.3846 0.3045 -0.1667 0.044 Uiso 1 1 calc R . .
C21 C 0.2193(9) 0.1781(4) -0.0841(5) 0.0179(13) Uani 1 1 d . . .
H21 H 0.1157 0.1870 -0.1280 0.021 Uiso 1 1 calc R . .
C22 C 0.2301(8) 0.1347(4) -0.0033(5) 0.0167(13) Uani 1 1 d . . .
C23 C 0.0792(9) 0.1031(5) 0.0162(6) 0.0263(16) Uani 1 1 d . . .
H23A H 0.0674 0.1191 0.0809 0.039 Uiso 1 1 calc R . .
H23B H 0.0878 0.0518 0.0164 0.039 Uiso 1 1 calc R . .
H23C H -0.0161 0.1178 -0.0359 0.039 Uiso 1 1 calc R . .
N1 N 0.3780(6) 0.0637(3) 0.3084(4) 0.0098(9) Uani 1 1 d . . .
N2 N 0.3978(6) 0.0759(3) 0.1462(4) 0.0112(10) Uani 1 1 d . . .
Br1 Br 0.24146(15) 0.32969(6) 0.25920(8) 0.0461(3) Uani 1 1 d . . .
Ag1 Ag 0.29889(5) 0.20976(2) 0.23476(3) 0.0123(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 N2 118.8(6) . .
N1 C1 Ag1 118.5(4) . .
N2 C1 Ag1 122.7(4) . .
N1 C2 C3 112.0(5) . .
C2 C3 C4 112.4(6) . .
C5 C4 C3 110.6(5) . .
N2 C5 C4 112.8(5) . .
C13 C6 C7 122.0(6) . .
C13 C6 N1 120.6(5) . .
C7 C6 N1 117.3(5) . .
C9 C7 C6 117.8(6) . .
C9 C7 C8 121.2(6) . .
C6 C7 C8 121.1(6) . .
C10 C9 C7 122.2(6) . .
C9 C10 C12 118.5(6) . .
C9 C10 C11 120.7(7) . .
C12 C10 C11 120.8(7) . .
C10 C12 C13 121.5(6) . .
C6 C13 C12 118.0(6) . .
C6 C13 C14 121.4(6) . .
C12 C13 C14 120.7(6) . .
C22 C15 C16 121.8(6) . .
C22 C15 N2 119.0(5) . .
C16 C15 N2 119.1(5) . .
C18 C16 C15 117.0(6) . .
C18 C16 C17 120.4(6) . .
C15 C16 C17 122.6(6) . .
C19 C18 C16 122.1(7) . .
C18 C19 C21 119.0(6) . .
C18 C19 C20 120.5(7) . .
C21 C19 C20 120.5(7) . .
C22 C21 C19 121.5(6) . .
C21 C22 C15 118.4(6) . .
C21 C22 C23 120.3(6) . .
C15 C22 C23 121.2(6) . .
C1 N1 C6 117.0(5) . .
C1 N1 C2 129.4(5) . .
C6 N1 C2 113.5(5) . .
C1 N2 C15 117.3(5) . .
C1 N2 C5 124.2(5) . .
C15 N2 C5 116.8(5) . .
C1 Ag1 Br1 174.56(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.346(8) .
C1 N2 1.347(8) .
C1 Ag1 2.097(6) .
C2 N1 1.497(7) .
C2 C3 1.528(8) .
C3 C4 1.530(9) .
C4 C5 1.521(10) .
C5 N2 1.493(8) .
C6 C13 1.402(9) .
C6 C7 1.404(9) .
C6 N1 1.444(7) .
C7 C9 1.399(9) .
C7 C8 1.502(10) .
C9 C10 1.390(11) .
C10 C12 1.402(10) .
C10 C11 1.504(9) .
C12 C13 1.404(9) .
C13 C14 1.507(9) .
C15 C22 1.405(9) .
C15 C16 1.409(9) .
C15 N2 1.464(8) .
C16 C18 1.399(9) .
C16 C17 1.496(9) .
C18 C19 1.386(11) .
C19 C21 1.394(11) .
C19 C20 1.516(9) .
C21 C22 1.380(9) .
C22 C23 1.503(10) .
Br1 Ag1 2.3792(11) .
