#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341870.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_4341870
loop_
_publ_author_name
'Lin, Qipu'
'Zhang, Zhenyu'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Polymorphic Graphene-like Cuprous Germanosulfides with a High Cu-to-Ge
 Ratio and Low Band Gap.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126065759003
_journal_paper_doi               10.1021/ic502527g
_journal_year                    2014
_chemical_formula_moiety         'Cu3 Ge S4, C5 H11 N2'
_chemical_formula_sum            'C5 H11 Cu3 Ge N2 S4'
_chemical_formula_weight         490.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.4955(2)
_cell_length_b                   18.4218(4)
_cell_length_c                   20.1841(4)
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.99
_cell_volume                     2415.21(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1024
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11113
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.331
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.654
_exptl_crystal_density_meas      2.4
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0059P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                1764
_reflns_number_total             2431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502527g_si_001.cif
_cod_data_source_block           OCF91
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4341870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Ge1 Ge 0.19095(9) 0.69623(3) 0.12648(3) 0.00970(15) Uani 1 1 d .
Cu1 Cu -0.08049(11) 0.76409(4) 0.25328(4) 0.0253(2) Uani 1 1 d .
Cu2 Cu -0.29484(10) 0.71753(4) 0.03895(3) 0.01388(17) Uani 1 1 d .
Cu3 Cu -0.29118(10) 0.64756(4) 0.20046(3) 0.01462(18) Uani 1 1 d .
S1 S 0.3631(2) 0.70712(8) 0.03317(7) 0.0156(3) Uani 1 1 d .
S2 S -0.1108(2) 0.64508(8) 0.10561(7) 0.0132(3) Uani 1 1 d .
S3 S 0.3661(2) 0.62761(8) 0.19958(7) 0.0127(3) Uani 1 1 d .
S4 S 0.1560(2) 0.80092(7) 0.18197(7) 0.0147(3) Uani 1 1 d .
N1 N -0.0122(8) 0.4026(3) 0.0678(3) 0.0249(12) Uani 1 1 d .
H1A H 0.0007 0.3840 0.0290 0.030 Uiso 1 1 calc R
N2 N 0.1215(8) 0.4794(3) 0.1467(3) 0.0267(13) Uani 1 1 d .
C1 C -0.1875(10) 0.3803(3) 0.1089(3) 0.0290(16) Uani 1 1 d .
C2 C -0.2363(10) 0.4432(3) 0.1546(3) 0.0327(17) Uani 1 1 d .
H2A H -0.3455 0.4296 0.1849 0.039 Uiso 1 1 calc R
H2B H -0.2830 0.4845 0.1288 0.039 Uiso 1 1 calc R
C3 C -0.0435(12) 0.4637(4) 0.1936(3) 0.0361(18) Uani 1 1 d .
C4 C 0.1271(10) 0.4500(3) 0.0881(3) 0.0269(16) Uani 1 1 d .
C5 C 0.3022(10) 0.4705(4) 0.0408(4) 0.0380(18) 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'
Ge Ge 0.1547 1.8001 '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
S1 Ge1 S2 109.01(6) . .
S1 Ge1 S4 113.63(6) . .
S2 Ge1 S4 111.81(6) . .
S1 Ge1 S3 110.82(6) . .
S2 Ge1 S3 109.44(6) . .
S4 Ge1 S3 101.93(6) . .
S4 Cu1 S4 144.20(8) . 6_556
S4 Cu1 S3 127.01(6) . 6_556
S4 Cu1 S3 88.77(5) 6_556 6_556
S4 Cu1 Cu3 109.37(5) . .
S4 Cu1 Cu3 94.67(5) 6_556 .
S3 Cu1 Cu3 49.51(3) 6_556 .
S4 Cu1 Cu3 89.25(5) . 6_656
S4 Cu1 Cu3 120.62(5) 6_556 6_656
S3 Cu1 Cu3 46.18(3) 6_556 6_656
Cu3 Cu1 Cu3 82.78(3) . 6_656
S1 Cu2 S2 120.74(6) 1_455 .
S1 Cu2 S1 118.10(5) 1_455 4_465
S2 Cu2 S1 120.72(6) . 4_465
S2 Cu3 S3 120.32(6) . 1_455
S2 Cu3 S3 120.99(6) . 6_556
S3 Cu3 S3 114.88(5) 1_455 6_556
S2 Cu3 Cu1 94.95(5) . .
S3 Cu3 Cu1 128.24(5) 1_455 .
S3 Cu3 Cu1 64.12(4) 6_556 .
S2 Cu3 Cu1 127.34(5) . 6_556
S3 Cu3 Cu1 60.09(4) 1_455 6_556
S3 Cu3 Cu1 96.89(4) 6_556 6_556
Cu1 Cu3 Cu1 68.54(2) . 6_556
Ge1 S1 Cu2 117.95(7) . 1_655
Ge1 S1 Cu2 112.16(6) . 4_565
Cu2 S1 Cu2 115.65(6) 1_655 4_565
Ge1 S2 Cu2 109.45(6) . .
Ge1 S2 Cu3 106.92(6) . .
Cu2 S2 Cu3 102.78(6) . .
Ge1 S3 Cu3 114.35(6) . 1_655
Ge1 S3 Cu3 105.17(6) . 6_656
Cu3 S3 Cu3 114.00(6) 1_655 6_656
Ge1 S3 Cu1 76.94(5) . 6_656
Cu3 S3 Cu1 73.73(5) 1_655 6_656
Cu3 S3 Cu1 66.37(4) 6_656 6_656
Cu1 S4 Ge1 97.56(6) . .
Cu1 S4 Cu1 93.30(6) . 6_656
Ge1 S4 Cu1 87.36(6) . 6_656
C4 N1 C1 122.7(5) . .
C4 N1 H1A 118.6 . .
C1 N1 H1A 118.6 . .
C4 N2 C3 121.9(5) . .
N1 C1 C2 107.0(5) . .
C1 C2 C3 109.3(6) . .
C1 C2 H2A 109.8 . .
C3 C2 H2A 109.8 . .
C1 C2 H2B 109.8 . .
C3 C2 H2B 109.8 . .
H2A C2 H2B 108.3 . .
N2 C3 C2 108.5(5) . .
N2 C4 N1 122.5(6) . .
N2 C4 C5 119.0(6) . .
N1 C4 C5 118.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 S1 2.1995(15) .
Ge1 S2 2.2149(15) .
Ge1 S4 2.2417(15) .
Ge1 S3 2.2514(15) .
Cu1 S4 2.2118(16) .
Cu1 S4 2.2578(16) 6_556
Cu1 S3 2.7105(16) 6_556
Cu1 Cu3 2.7600(10) .
Cu1 Cu3 3.0019(10) 6_656
Cu2 S1 2.2334(15) 1_455
Cu2 S2 2.2408(15) .
Cu2 S1 2.2579(15) 4_465
Cu3 S2 2.2453(16) .
Cu3 S3 2.2563(15) 1_455
Cu3 S3 2.2912(15) 6_556
Cu3 Cu1 3.0019(10) 6_556
S1 Cu2 2.2334(15) 1_655
S1 Cu2 2.2579(15) 4_565
S3 Cu3 2.2563(15) 1_655
S3 Cu3 2.2912(15) 6_656
S3 Cu1 2.7105(16) 6_656
S4 Cu1 2.2578(16) 6_656
N1 C4 1.323(7) .
N1 C1 1.467(8) .
N1 H1A 0.8600 .
N2 C4 1.301(8) .
N2 C3 1.458(9) .
C1 C2 1.515(8) .
C2 C3 1.526(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C4 C5 1.533(9) .
