#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:15:36 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/17/7231753.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_7231753
loop_
_publ_author_name
'Li, Meng-Hua'
'You, Ming-Hua'
'Zhang, Jiang-Yan'
'Xiao, Wang-Chuan'
'Lin, Mei-Jin'
_publ_section_title
;
 A bicontinuous donor--acceptor hybrid heterostructure based on
 coordination and cation--π interactions
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              7795
_journal_paper_doi               10.1039/C8CE01526K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C16 H8 Cu2 N7 S2, C7 H4 N2 S'
_chemical_formula_sum            'C23 H12 Cu2 N9 S3'
_chemical_formula_weight         637.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-16 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                84.614(5)
_cell_angle_beta                 70.854(6)
_cell_angle_gamma                80.244(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5199(7)
_cell_length_b                   10.2672(6)
_cell_length_c                   12.5352(8)
_cell_measurement_reflns_used    8532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3000
_cell_measurement_theta_min      2.6510
_cell_volume                     1139.75(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  75.00   0.50    7.81    --    5.00   0.00  90.00   52
  2  ω    -29.00  81.00   0.50    7.81    --   -7.70  55.00 150.00  220
  3  ω    -96.00 -65.00   0.50    7.81    --   -7.70  14.00   0.00   62
  4  ω    -23.00  72.00   0.50    7.81    --   -7.70  55.00  30.00  190
  5  ω    -91.00 -65.00   0.50    7.81    --   -7.70  55.00 -90.00   52
  6  ω      3.00  74.00   0.50    7.81    --   -7.70  55.00 -90.00  142
  7  ω    -81.00 -53.00   0.50    7.81    --   -7.70  55.00  30.00   56
  8  ω    -50.00 -24.00   0.50    7.81    --   -7.70  14.00   0.00   52
  9  ω     17.00  80.00   0.50    7.81    --   -7.70  14.00   0.00  126
 10  ω    -80.00 -54.00   0.50    7.81    --   -7.70  55.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0515785000
_diffrn_orient_matrix_UB_12      -0.0583131000
_diffrn_orient_matrix_UB_13      -0.0178598000
_diffrn_orient_matrix_UB_21      -0.0062426000
_diffrn_orient_matrix_UB_22      -0.0188737000
_diffrn_orient_matrix_UB_23      0.0570852000
_diffrn_orient_matrix_UB_31      -0.0604920000
_diffrn_orient_matrix_UB_32      -0.0341375000
_diffrn_orient_matrix_UB_33      0.0040142000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15203
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.436
_refine_diff_density_min         -2.722
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0497
_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)+(0.1041P)²+3.9915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                3964
_reflns_number_total             4486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01526k2.cif
_cod_data_source_block           li8
_cod_depositor_comments          'Adding full bibliography for 7231753.cif.'
_cod_original_cell_volume        1139.75(13)
_cod_database_code               7231753
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N006, C010
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C00V
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.450
_oxdiff_exptl_absorpt_empirical_full_min 0.835
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu01 Cu 0.80701(6) 0.77938(5) 0.20194(4) 0.02017(19) Uani 1 d . .
Cu02 Cu 0.27725(6) 0.72668(6) 0.29410(5) 0.02356(19) Uani 1 d . .
S003 S 0.85486(12) 1.03266(11) -0.59363(9) 0.0214(3) Uani 1 d . .
S004 S 0.43256(13) 0.69987(11) -0.01773(9) 0.0227(3) Uani 1 d . .
S005 S -0.2071(3) 0.5008(2) 1.11265(16) 0.0637(5) Uani 1 d . .
N006 N -0.1302(6) 0.5593(10) 0.8963(9) 0.0119(11) Uani 1 d . U
N007 N 0.8577(4) 0.9695(4) -0.3702(3) 0.0206(8) Uani 1 d . .
N008 N 0.8580(4) 0.8519(4) 0.0321(3) 0.0200(8) Uani 1 d . .
N009 N 0.4233(4) 0.4949(4) 0.1506(3) 0.0211(8) Uani 1 d . .
N00A N 0.2115(4) 0.6565(4) 0.4665(3) 0.0216(8) Uani 1 d . .
N00B N 0.4079(5) 0.1387(4) 0.4613(3) 0.0274(9) Uani 1 d . .
N00C N 0.5982(5) 0.7737(5) 0.2461(4) 0.0307(9) Uani 1 d . .
N00D N 1.1011(5) 0.7377(4) 0.2528(3) 0.0272(9) Uani 1 d . .
C00E C 0.9875(5) 0.7491(4) 0.2367(4) 0.0174(8) Uani 1 d . .
C00F C 0.4746(5) 0.7616(4) 0.2610(4) 0.0201(9) Uani 1 d . .
C00G C 0.4508(5) 0.2852(5) 0.2561(4) 0.0195(9) Uani 1 d . .
C00H C 0.9620(5) 0.9493(4) -0.3212(4) 0.0197(9) Uani 1 d . .
C00I C 0.1221(5) 0.5859(4) 0.6972(4) 0.0202(9) Uani 1 d . .
C00J C 0.9232(5) 0.9977(4) -0.4809(4) 0.0197(9) Uani 1 d . .
C00K C 0.9287(5) 0.9172(4) -0.1993(4) 0.0179(9) Uani 1 d . .
C00L C 0.7499(5) 0.8918(5) -0.0165(4) 0.0253(10) Uani 1 d . .
H00L H 0.6501 0.8968 0.0290 0.030 Uiso 1 calc R .
C00M C 1.0018(5) 0.8472(4) -0.0353(4) 0.0201(9) Uani 1 d . .
H00M H 1.0778 0.8220 -0.0030 0.024 Uiso 1 calc R .
C00N C 0.4900(6) 0.0851(5) 0.3626(4) 0.0261(10) Uani 1 d . .
H00N H 0.5335 -0.0031 0.3636 0.031 Uiso 1 calc R .
C00O C 0.5136(5) 0.1533(5) 0.2595(4) 0.0235(9) Uani 1 d . .
H00O H 0.5709 0.1115 0.1931 0.028 Uiso 1 calc R .
C00P C 1.0415(5) 0.8780(4) -0.1493(4) 0.0209(9) Uani 1 d . .
H00P H 1.1423 0.8728 -0.1928 0.025 Uiso 1 calc R .
C00Q C 0.3122(5) 0.6265(5) 0.5231(4) 0.0238(9) Uani 1 d . .
H00Q H 0.4130 0.6305 0.4837 0.029 Uiso 1 calc R .
C00R C 0.4716(5) 0.3676(5) 0.1507(4) 0.0208(9) Uani 1 d . .
C00S C 0.3653(5) 0.3420(5) 0.3587(4) 0.0242(10) Uani 1 d . .
H00S H 0.3210 0.4301 0.3606 0.029 Uiso 1 calc R .
C00T C 0.2726(5) 0.5901(5) 0.6371(4) 0.0248(10) Uani 1 d . .
H00T H 0.3456 0.5689 0.6728 0.030 Uiso 1 calc R .
C00U C 0.0668(5) 0.6511(5) 0.5255(4) 0.0241(10) Uani 1 d . .
H00U H -0.0039 0.6712 0.4876 0.029 Uiso 1 calc R .
C00V C 0.0725(5) 0.5521(4) 0.8183(4) 0.0200(9) Uani 1 d . U
C00W C 0.7793(5) 0.9254(5) -0.1294(4) 0.0255(10) Uani 1 d . .
H00W H 0.7010 0.9532 -0.1590 0.031 Uiso 1 calc R .
C00X C 0.4623(5) 0.5431(4) 0.0420(4) 0.0201(9) Uani 1 d . .
C00Y C 0.3477(5) 0.2650(5) 0.4569(4) 0.0256(10) Uani 1 d . .
H00Y H 0.2900 0.3039 0.5246 0.031 Uiso 1 calc R .
C00Z C 0.0173(5) 0.6175(5) 0.6391(4) 0.0254(10) Uani 1 d . .
H00Z H -0.0844 0.6158 0.6767 0.030 Uiso 1 calc R .
C010 C -0.0719(6) 0.5131(5) 0.9995(4) 0.0264(10) Uani 1 d . U
N1 N -0.0831(11) 0.5583(12) 0.8838(9) 0.049(3) Uani 1 d . U
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'
Cu Cu 0.3201 1.2651 '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'
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
N00C Cu01 N008 103.23(16) . .
C00E Cu01 N008 107.17(16) . .
C00E Cu01 N00C 149.59(18) . .
N00D Cu02 N00A 104.08(16) 1_455 .
C00F Cu02 N00A 105.67(17) . .
C00F Cu02 N00D 149.87(18) . 1_455
C00J S003 C00H 87.8(2) . 2_774
C00X S004 C00R 87.8(2) . 2_665
C010 S005 C00V 87.7(3) . 2_567
C010 N006 C00V 83.0(4) . .
C00H N007 C00J 108.2(4) . .
C00L N008 Cu01 121.8(3) . .
C00M N008 Cu01 120.7(3) . .
C00M N008 C00L 117.1(4) . .
C00R N009 C00X 108.3(4) . .
C00Q N00A Cu02 121.2(3) . .
C00U N00A Cu02 121.2(3) . .
C00U N00A C00Q 117.3(4) . .
C00Y N00B C00N 116.6(4) . .
C00F N00C Cu01 171.4(4) . .
C00E N00D Cu02 174.0(4) . 1_655
N00D C00E Cu01 175.3(4) . .
N00C C00F Cu02 174.2(4) . .
C00O C00G C00R 123.4(4) . .
C00O C00G C00S 117.6(4) . .
C00S C00G C00R 119.0(4) . .
N007 C00H S003 117.0(3) . 2_774
N007 C00H C00K 122.4(4) . .
C00K C00H S003 120.5(3) . 2_774
C00T C00I C00V 121.5(4) . .
C00T C00I C00Z 118.2(4) . .
C00Z C00I C00V 120.3(4) . .
N007 C00J S003 133.1(4) . .
N007 C00J C00J 118.1(5) . 2_774
C00J C00J S003 108.8(4) 2_774 .
C00P C00K C00H 122.5(4) . .
C00W C00K C00H 119.7(4) . .
C00W C00K C00P 117.8(4) . .
N008 C00L H00L 118.2 . .
N008 C00L C00W 123.5(4) . .
C00W C00L H00L 118.2 . .
N008 C00M H00M 118.4 . .
N008 C00M C00P 123.3(4) . .
C00P C00M H00M 118.4 . .
N00B C00N H00N 118.2 . .
N00B C00N C00O 123.7(5) . .
C00O C00N H00N 118.2 . .
C00G C00O H00O 120.4 . .
C00N C00O C00G 119.1(4) . .
C00N C00O H00O 120.4 . .
C00K C00P H00P 120.4 . .
C00M C00P C00K 119.2(4) . .
C00M C00P H00P 120.4 . .
N00A C00Q H00Q 118.4 . .
N00A C00Q C00T 123.2(4) . .
C00T C00Q H00Q 118.4 . .
N009 C00R S004 116.3(3) . 2_665
N009 C00R C00G 122.2(4) . .
C00G C00R S004 121.4(3) . 2_665
C00G C00S H00S 120.6 . .
C00Y C00S C00G 118.7(4) . .
C00Y C00S H00S 120.6 . .
C00I C00T H00T 120.6 . .
C00Q C00T C00I 118.9(4) . .
C00Q C00T H00T 120.6 . .
N00A C00U H00U 118.3 . .
N00A C00U C00Z 123.4(4) . .
C00Z C00U H00U 118.3 . .
S005 C00V N006 120.6(4) 2_567 .
C00I C00V S005 119.5(3) . 2_567
C00I C00V N006 119.8(5) . .
N1 C00V S005 118.1(5) . 2_567
N1 C00V N006 2.8(8) . .
N1 C00V C00I 122.4(6) . .
C00K C00W H00W 120.5 . .
C00L C00W C00K 119.1(4) . .
C00L C00W H00W 120.5 . .
N009 C00X S004 132.4(3) . .
N009 C00X C00X 118.4(5) . 2_665
C00X C00X S004 109.1(4) 2_665 .
N00B C00Y C00S 124.3(5) . .
N00B C00Y H00Y 117.9 . .
C00S C00Y H00Y 117.9 . .
C00I C00Z H00Z 120.5 . .
C00U C00Z C00I 119.1(4) . .
C00U C00Z H00Z 120.5 . .
N006 C010 S005 111.3(4) . .
C010 C010 S005 120.4(6) 2_567 .
C010 C010 N006 128.3(6) 2_567 .
C010 C010 N1 112.7(7) 2_567 .
N1 C010 S005 126.8(5) . .
N1 C010 N006 15.6(5) . .
C00V N1 C010 101.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 N008 2.114(4) .
Cu01 N00C 1.890(5) .
Cu01 C00E 1.877(4) .
Cu02 N00A 2.134(4) .
Cu02 N00D 1.894(4) 1_455
Cu02 C00F 1.876(4) .
S003 C00H 1.751(5) 2_774
S003 C00J 1.725(5) .
S004 C00R 1.759(5) 2_665
S004 C00X 1.730(5) .
S005 C00V 1.757(5) 2_567
S005 C010 1.584(6) .
N006 C00V 1.848(7) .
N006 C010 1.573(12) .
N007 C00H 1.308(6) .
N007 C00J 1.348(6) .
N008 C00L 1.348(6) .
N008 C00M 1.348(6) .
N009 C00R 1.310(6) .
N009 C00X 1.356(6) .
N00A C00Q 1.350(6) .
N00A C00U 1.341(6) .
N00B C00N 1.339(7) .
N00B C00Y 1.330(7) .
N00C C00F 1.156(7) .
N00D Cu02 1.894(4) 1_655
N00D C00E 1.149(7) .
C00G C00O 1.387(6) .
C00G C00R 1.476(6) .
C00G C00S 1.396(6) .
C00H S003 1.751(5) 2_774
C00H C00K 1.471(6) .
C00I C00T 1.389(7) .
C00I C00V 1.461(6) .
C00I C00Z 1.398(7) .
C00J C00J 1.390(9) 2_774
C00K C00P 1.399(6) .
C00K C00W 1.398(6) .
C00L H00L 0.9300 .
C00L C00W 1.372(7) .
C00M H00M 0.9300 .
C00M C00P 1.374(6) .
C00N H00N 0.9300 .
C00N C00O 1.381(7) .
C00O H00O 0.9300 .
C00P H00P 0.9300 .
C00Q H00Q 0.9300 .
C00Q C00T 1.385(7) .
C00R S004 1.759(5) 2_665
C00S H00S 0.9300 .
C00S C00Y 1.377(7) .
C00T H00T 0.9300 .
C00U H00U 0.9300 .
C00U C00Z 1.376(7) .
C00V S005 1.757(5) 2_567
C00V N1 1.433(11) .
C00W H00W 0.9300 .
C00X C00X 1.368(9) 2_665
C00Y H00Y 0.9300 .
C00Z H00Z 0.9300 .
C010 C010 1.354(9) 2_567
C010 N1 1.513(12) .
