#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/06/1100696.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_1100696
_chemical_formula_sum            'C12 H12 Cu I N2 S'
_chemical_formula_weight         406.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0239(5)
_cell_length_b                   18.7101(11)
_cell_length_c                   9.5160(6)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1341.50(14)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17040
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             784
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+1.1676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2514
_reflns_number_total             2747
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1100696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.2103(4) 0.87490(18) 0.9903(4) 0.0298(7) Uani 1 1 d . . .
H1 H 0.2003 0.9147 0.9294 0.036 Uiso 1 1 calc R . .
C2 C 0.0615(5) 0.8345(2) 0.9710(4) 0.0355(8) Uani 1 1 d . . .
H2 H -0.0462 0.8465 0.8982 0.043 Uiso 1 1 calc R . .
C3 C 0.0752(5) 0.7758(2) 1.0619(5) 0.0442(10) Uani 1 1 d . . .
H3 H -0.0238 0.7477 1.0523 0.053 Uiso 1 1 calc R . .
C4 C 0.2375(5) 0.75931(19) 1.1671(5) 0.0388(9) Uani 1 1 d . . .
H4 H 0.2485 0.7201 1.2296 0.047 Uiso 1 1 calc R . .
C5 C 0.3849(4) 0.80132(17) 1.1798(4) 0.0251(6) Uani 1 1 d . . .
C6 C 0.5645(4) 0.78286(17) 1.2915(4) 0.0280(7) Uani 1 1 d . . .
H6A H 0.6554 0.8016 1.2558 0.034 Uiso 1 1 calc R . .
H6B H 0.5769 0.7313 1.2972 0.034 Uiso 1 1 calc R . .
C7 C 0.6609(4) 0.90951(17) 1.4586(4) 0.0262(7) Uani 1 1 d . . .
H7A H 0.5637 0.9324 1.3809 0.031 Uiso 1 1 calc R . .
H7B H 0.6776 0.9346 1.5516 0.031 Uiso 1 1 calc R . .
C8 C 0.8264(4) 0.91612(16) 1.4204(3) 0.0209(6) Uani 1 1 d . . .
C9 C 0.9938(5) 0.90717(18) 1.5284(3) 0.0281(7) Uani 1 1 d . . .
H9 H 1.0043 0.8980 1.6272 0.034 Uiso 1 1 calc R . .
C10 C 1.1444(5) 0.91184(19) 1.4895(4) 0.0318(7) Uani 1 1 d . . .
H10 H 1.2566 0.9058 1.5610 0.038 Uiso 1 1 calc R . .
C11 C 1.1246(4) 0.92564(18) 1.3423(4) 0.0302(7) Uani 1 1 d . . .
H11 H 1.2233 0.9288 1.3126 0.036 Uiso 1 1 calc R . .
C12 C 0.9555(4) 0.93468(16) 1.2396(4) 0.0251(7) Uani 1 1 d . . .
H12 H 0.9431 0.9450 1.1410 0.030 Uiso 1 1 calc R . .
N1 N 0.3710(3) 0.86001(14) 1.0932(3) 0.0250(6) Uani 1 1 d . . .
N2 N 0.8070(3) 0.92925(13) 1.2762(3) 0.0212(5) Uani 1 1 d . . .
S1 S 0.60152(11) 0.81763(5) 1.47782(9) 0.0301(2) Uani 1 1 d . . .
Cu1 Cu 0.56510(5) 0.93529(2) 1.11316(4) 0.02746(13) Uani 1 1 d . . .
I1 I 0.59662(3) 0.940236(10) 0.84663(2) 0.02321(10) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
N1 C1 C2 123.6(3) . . ?
C1 C2 C3 118.5(3) . . ?
C4 C3 C2 119.1(3) . . ?
C3 C4 C5 120.0(4) . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 118.3(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C6 S1 113.7(2) . . ?
C8 C7 S1 112.9(2) . . ?
N2 C8 C9 121.2(3) . . ?
N2 C8 C7 117.4(3) . . ?
C9 C8 C7 121.4(3) . . ?
C10 C9 C8 120.3(3) . . ?
C11 C10 C9 118.5(3) . . ?
C10 C11 C12 118.9(3) . . ?
N2 C12 C11 123.0(3) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Cu1 115.4(2) . . ?
C5 N1 Cu1 126.6(2) . . ?
C8 N2 C12 118.1(3) . . ?
C8 N2 Cu1 122.2(2) . . ?
C12 N2 Cu1 119.6(2) . . ?
C7 S1 C6 101.65(15) . . ?
N2 Cu1 N1 121.79(11) . . ?
N2 Cu1 I1 110.78(8) . . ?
N1 Cu1 I1 104.76(7) . . ?
N2 Cu1 I1 108.25(7) . 3_677 ?
N1 Cu1 I1 102.33(7) . 3_677 ?
I1 Cu1 I1 108.028(14) . 3_677 ?
Cu1 I1 Cu1 71.972(14) . 3_677 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.353(4) . ?
C1 C2 1.370(5) . ?
C2 C3 1.380(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.391(5) . ?
C5 N1 1.354(4) . ?
C5 C6 1.507(5) . ?
C6 S1 1.815(3) . ?
C7 C8 1.498(4) . ?
C7 S1 1.810(3) . ?
C8 N2 1.349(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.383(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.383(5) . ?
C12 N2 1.355(4) . ?
N1 Cu1 2.060(3) . ?
N2 Cu1 2.029(3) . ?
Cu1 I1 2.6357(5) . ?
Cu1 I1 2.7560(5) 3_677 ?
I1 Cu1 2.7560(5) 3_677 ?
