#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211855.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_7211855
loop_
_publ_author_name
'Hao, Zheng-Ming'
'Wang, Jun'
'Zhang, Xian-Ming'
_publ_section_title
;
 Red phosphorescent cuprous halide/pseudohalide coordination polymers with
 pyrimidine-2-thionates as Co-ligands
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1103
_journal_paper_doi               10.1039/b915615a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C8 H6 Cu3 I N4 S2'
_chemical_formula_weight         539.81
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.702(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4687(16)
_cell_length_b                   7.7318(12)
_cell_length_c                   15.289(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1231.4(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6039
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    7.961
_exptl_absorpt_correction_T_max  0.8570
_exptl_absorpt_correction_T_min  0.3283
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.6850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                2125
_reflns_number_total             2835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915615a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7211855
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
I1 I 0.46578(5) 0.23069(7) 0.40480(4) 0.03390(18) Uani 1 1 d .
Cu1 Cu 0.70043(10) 0.25959(13) 0.36198(6) 0.0295(3) Uani 1 1 d .
Cu2 Cu 0.86175(10) -0.04336(13) 0.35605(7) 0.0331(3) Uani 1 1 d .
Cu3 Cu 0.63207(9) -0.03640(13) 0.43226(7) 0.0338(3) Uani 1 1 d .
S1 S 0.83087(17) 0.0003(2) 0.49777(12) 0.0191(4) Uani 1 1 d .
S2 S 0.73388(17) 0.2314(2) 0.22271(12) 0.0220(4) Uani 1 1 d .
N1 N 0.8021(5) 0.3407(8) 0.4709(4) 0.0200(13) Uani 1 1 d .
N2 N 0.9368(6) 0.2527(8) 0.5977(4) 0.0257(15) Uani 1 1 d .
N3 N 0.9616(5) 0.1017(7) 0.2760(4) 0.0189(13) Uani 1 1 d .
N4 N 0.9556(6) 0.2927(8) 0.1534(4) 0.0237(14) Uani 1 1 d .
C1 C 0.8986(6) 0.2101(8) 0.2169(4) 0.0154(15) Uani 1 1 d .
C2 C 1.0807(7) 0.2698(10) 0.1531(6) 0.032(2) Uani 1 1 d .
H2A H 1.1222 0.3242 0.1096 0.038 Uiso 1 1 calc R
C3 C 1.1523(7) 0.1699(11) 0.2137(5) 0.0290(19) Uani 1 1 d .
H3A H 1.2409 0.1614 0.2140 0.035 Uiso 1 1 calc R
C4 C 1.0882(7) 0.0840(9) 0.2732(5) 0.0246(17) Uani 1 1 d .
H4A H 1.1336 0.0107 0.3133 0.030 Uiso 1 1 calc R
C5 C 0.8601(7) 0.2156(9) 0.5233(5) 0.0185(15) Uani 1 1 d .
C6 C 0.8143(7) 0.5070(10) 0.4973(6) 0.0304(19) Uani 1 1 d .
H6A H 0.7748 0.5945 0.4627 0.036 Uiso 1 1 calc R
C7 C 0.8862(7) 0.5482(10) 0.5765(5) 0.0298(19) Uani 1 1 d .
H7A H 0.8912 0.6614 0.5971 0.036 Uiso 1 1 calc R
C8 C 0.9486(7) 0.4173(9) 0.6225(5) 0.0276(18) Uani 1 1 d .
H8A H 1.0014 0.4440 0.6732 0.033 Uiso 1 1 calc R
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
Cu1 I1 Cu3 59.88(3) . .
N1 Cu1 S2 135.92(18) . .
N1 Cu1 I1 104.79(17) . .
S2 Cu1 I1 118.50(6) . .
N1 Cu1 Cu3 94.37(18) . .
S2 Cu1 Cu3 112.38(7) . .
I1 Cu1 Cu3 61.80(3) . .
N1 Cu1 Cu2 90.93(17) . .
S2 Cu1 Cu2 74.95(6) . .
I1 Cu1 Cu2 120.29(4) . .
Cu3 Cu1 Cu2 59.80(4) . .
N3 Cu2 S1 129.16(17) . .
N3 Cu2 S2 109.17(17) . 2_645
S1 Cu2 S2 121.58(8) . 2_645
N3 Cu2 Cu3 139.79(17) . .
S1 Cu2 Cu3 51.59(5) . .
S2 Cu2 Cu3 83.33(6) 2_645 .
N3 Cu2 Cu1 84.75(17) . .
S1 Cu2 Cu1 73.03(6) . .
S2 Cu2 Cu1 113.95(6) 2_645 .
Cu3 Cu2 Cu1 55.84(4) . .
N4 Cu3 S1 135.85(19) 2_645 .
N4 Cu3 Cu1 115.18(19) 2_645 .
S1 Cu3 Cu1 78.21(6) . .
N4 Cu3 I1 98.91(18) 2_645 .
S1 Cu3 I1 121.89(6) . .
Cu1 Cu3 I1 58.33(3) . .
N4 Cu3 Cu2 94.14(18) 2_645 .
S1 Cu3 Cu2 51.96(6) . .
Cu1 Cu3 Cu2 64.36(4) . .
I1 Cu3 Cu2 121.37(5) . .
C5 S1 Cu3 111.0(2) . .
C5 S1 Cu2 108.8(2) . .
Cu3 S1 Cu2 76.45(7) . .
C1 S2 Cu1 108.2(2) . .
C1 S2 Cu2 115.3(2) . 2_655
Cu1 S2 Cu2 109.25(9) . 2_655
C6 N1 C5 118.5(6) . .
C6 N1 Cu1 125.3(5) . .
C5 N1 Cu1 116.1(5) . .
C8 N2 C5 118.1(6) . .
C4 N3 C1 117.4(6) . .
C4 N3 Cu2 122.3(5) . .
C1 N3 Cu2 119.9(5) . .
C2 N4 C1 116.7(6) . .
C2 N4 Cu3 118.2(5) . 2_655
C1 N4 Cu3 124.9(5) . 2_655
N4 C1 N3 123.5(6) . .
N4 C1 S2 120.2(5) . .
N3 C1 S2 116.3(5) . .
N4 C2 C3 123.2(7) . .
C4 C3 C2 117.1(7) . .
N3 C4 C3 121.9(7) . .
N2 C5 N1 122.4(6) . .
N2 C5 S1 118.0(5) . .
N1 C5 S1 119.5(5) . .
N1 C6 C7 120.2(7) . .
C8 C7 C6 117.9(7) . .
N2 C8 C7 122.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6139(12) .
I1 Cu3 2.7066(12) .
Cu1 N1 1.987(6) .
Cu1 S2 2.203(2) .
Cu1 Cu3 2.6565(15) .
Cu1 Cu2 2.8943(15) .
Cu2 N3 2.025(6) .
Cu2 S1 2.248(2) .
Cu2 S2 2.290(2) 2_645
Cu2 Cu3 2.7747(15) .
Cu3 N4 2.016(6) 2_645
Cu3 S1 2.2363(19) .
S1 C5 1.730(7) .
S2 C1 1.743(7) .
S2 Cu2 2.290(2) 2_655
N1 C6 1.350(9) .
N1 C5 1.360(9) .
N2 C8 1.330(9) .
N2 C5 1.357(8) .
N3 C4 1.337(9) .
N3 C1 1.355(8) .
N4 C2 1.322(9) .
N4 C1 1.350(9) .
N4 Cu3 2.016(6) 2_655
C2 C3 1.371(10) .
C3 C4 1.358(10) .
C6 C7 1.397(11) .
C7 C8 1.362(10) .
