#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/29/4512929.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_4512929
loop_
_publ_author_name
'Grifasi, Francesca'
'Chierotti, Michele R.'
'Garino, Claudio'
'Gobetto, Roberto'
'Priola, Emanuele'
'Diana, Eliano'
'Turci, Francesco'
_publ_section_title
;
 Solvent-Free Synthesis of Luminescent Copper(I) Coordination Polymers
 with Thiourea Derivatives
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2929
_journal_paper_doi               10.1021/acs.cgd.5b00352
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C17 H12 Cu3 F4 N7 S2'
_chemical_formula_sum            'C17 H12 Cu3 F4 N7 S2'
_chemical_formula_weight         645.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.991(3)
_cell_angle_beta                 107.265(3)
_cell_angle_gamma                108.568(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1672(3)
_cell_length_b                   11.6124(5)
_cell_length_c                   11.9925(4)
_cell_measurement_reflns_used    7097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0420
_cell_measurement_theta_min      3.6250
_cell_volume                     1136.51(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18531
_diffrn_reflns_theta_full        32.27
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         18531
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012, 15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0453
_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)+(0.0615P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                3442
_reflns_number_total             6779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00352_si_002.cif
_cod_data_source_block           '[(CuCN)3(fptu)2]n'
_cod_depositor_comments
'Adding full bibliography for 4512926--4512929.cif.'
_cod_original_cell_volume        1136.51(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.02399(5) 0.08574(4) 0.27383(3) 0.04847(14) Uani 1 1 d .
Cu2 Cu 0.65399(5) -0.17303(5) 0.30184(4) 0.05246(14) Uani 1 1 d .
Cu3 Cu 0.89378(5) 0.36829(4) 0.00495(4) 0.05361(15) Uani 1 1 d .
S4 S 0.91068(10) 0.55322(8) 0.10847(7) 0.0426(2) Uani 1 1 d .
S5 S 0.85926(10) -0.11707(8) 0.21388(7) 0.0413(2) Uani 1 1 d .
C1 C 1.0068(4) 0.1971(3) 0.1684(3) 0.0448(8) Uani 1 1 d .
C2 C 0.4466(4) -0.2501(4) 0.1871(3) 0.0468(8) Uani 1 1 d .
C3 C 1.1563(4) 0.1102(3) 0.4342(3) 0.0478(9) Uani 1 1 d .
C4 C 1.0485(4) 0.5923(3) 0.2508(3) 0.0374(7) Uani 1 1 d .
C5 C 0.7458(4) -0.1492(3) 0.0644(3) 0.0386(7) Uani 1 1 d .
C6 C 0.5957(4) -0.0817(3) -0.1079(3) 0.0428(8) Uani 1 1 d .
C7 C 0.6550(5) -0.0191(4) -0.1850(3) 0.0512(9) Uani 1 1 d .
C8 C 0.5608(6) -0.0328(4) -0.3032(3) 0.0661(11) Uani 1 1 d .
H8 H 0.6033 0.0101 -0.3559 0.079 Uiso 1 1 calc R
C9 C 0.4049(6) -0.1116(4) -0.3376(3) 0.0626(11) Uani 1 1 d .
C10 C 0.3365(5) -0.1760(4) -0.2649(4) 0.0666(12) Uani 1 1 d .
H10 H 0.2281 -0.2295 -0.2928 0.080 Uiso 1 1 calc R
C11 C 0.4351(5) -0.1592(4) -0.1454(3) 0.0588(10) Uani 1 1 d .
H11 H 0.3916 -0.2003 -0.0922 0.071 Uiso 1 1 calc R
C12 C 1.2280(4) 0.5331(3) 0.4148(2) 0.0372(7) Uani 1 1 d .
C13 C 1.1804(4) 0.4603(3) 0.4931(3) 0.0413(7) Uani 1 1 d .
C14 C 1.2817(4) 0.4722(3) 0.6072(3) 0.0473(8) Uani 1 1 d .
H14 H 1.2488 0.4212 0.6584 0.057 Uiso 1 1 calc R
C15 C 1.4340(4) 0.5632(3) 0.6420(3) 0.0470(8) Uani 1 1 d .
C16 C 1.4878(4) 0.6382(3) 0.5685(3) 0.0459(8) Uani 1 1 d .
H16 H 1.5920 0.6983 0.5949 0.055 Uiso 1 1 calc R
C17 C 1.3831(4) 0.6221(3) 0.4540(3) 0.0420(7) Uani 1 1 d .
H17 H 1.4175 0.6719 0.4025 0.050 Uiso 1 1 calc R
N1 N 0.9813(4) 0.2658(3) 0.1082(3) 0.0579(8) Uani 1 1 d .
N2 N 0.6810(4) 0.2960(3) -0.1160(3) 0.0623(9) Uani 1 1 d .
N3 N 0.7695(4) -0.1323(4) 0.4662(3) 0.0689(10) Uani 1 1 d .
N4B N 1.1179(4) 0.5132(3) 0.2966(2) 0.0447(7) Uani 1 1 d D
H4B H 1.092(4) 0.440(2) 0.262(3) 0.043(10) Uiso 1 1 d D
N4A N 1.0838(4) 0.6999(3) 0.3153(2) 0.0485(7) Uani 1 1 d .
H4A1 H 1.1515 0.7193 0.3868 0.058 Uiso 1 1 calc R
H4A2 H 1.0392 0.7509 0.2860 0.058 Uiso 1 1 calc R
N5B N 0.6989(4) -0.0633(3) 0.0128(2) 0.0496(7) Uani 1 1 d D
H5B H 0.741(4) 0.005(2) 0.060(2) 0.039(9) Uiso 1 1 d D
N5A N 0.7013(5) -0.2585(3) 0.0035(3) 0.0668(10) Uani 1 1 d .
H5A1 H 0.6414 -0.2754 -0.0701 0.080 Uiso 1 1 calc R
H5A2 H 0.7315 -0.3143 0.0368 0.080 Uiso 1 1 calc R
F1 F 1.0295(3) 0.3727(2) 0.45555(19) 0.0644(6) Uani 1 1 d .
F2 F 0.3113(4) -0.1282(3) -0.45391(19) 0.0968(10) Uani 1 1 d .
F3 F 0.8072(3) 0.0585(3) -0.1470(2) 0.0900(8) Uani 1 1 d .
F4 F 1.5352(3) 0.5780(2) 0.75442(17) 0.0709(7) 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'
F F 0.0171 0.0103 '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'
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
C1 Cu1 C3 131.30(15) . .
C1 Cu1 S5 119.90(10) . .
C3 Cu1 S5 108.77(11) . .
C2 Cu2 N3 143.97(15) . .
C2 Cu2 S5 111.35(11) . .
N3 Cu2 S5 104.41(11) . .
N2 Cu3 N1 119.78(14) . .
N2 Cu3 S4 108.81(11) . .
N1 Cu3 S4 113.46(9) . .
N2 Cu3 S4 104.72(10) . 2_765
N1 Cu3 S4 106.46(10) . 2_765
S4 Cu3 S4 101.60(3) . 2_765
C4 S4 Cu3 112.84(12) . .
C4 S4 Cu3 99.64(11) . 2_765
Cu3 S4 Cu3 78.40(3) . 2_765
C5 S5 Cu1 111.45(12) . .
C5 S5 Cu2 102.16(11) . .
Cu1 S5 Cu2 112.98(4) . .
N1 C1 Cu1 171.9(3) . .
N2 C2 Cu2 179.0(4) 2_655 .
N3 C3 Cu1 173.9(4) 2_756 .
N4A C4 N4B 119.9(3) . .
N4A C4 S4 119.7(2) . .
N4B C4 S4 120.4(3) . .
N5A C5 N5B 119.8(3) . .
N5A C5 S5 120.0(3) . .
N5B C5 S5 120.1(3) . .
C7 C6 C11 119.4(3) . .
C7 C6 N5B 119.7(3) . .
C11 C6 N5B 120.8(3) . .
F3 C7 C6 118.9(3) . .
F3 C7 C8 118.7(4) . .
C6 C7 C8 122.4(4) . .
C9 C8 C7 116.6(4) . .
C8 C9 C10 124.3(3) . .
C8 C9 F2 117.5(4) . .
C10 C9 F2 118.3(4) . .
C9 C10 C11 117.7(4) . .
C6 C11 C10 119.6(4) . .
C13 C12 C17 118.2(3) . .
C13 C12 N4B 119.5(3) . .
C17 C12 N4B 122.3(3) . .
F1 C13 C14 118.7(3) . .
F1 C13 C12 118.7(3) . .
C14 C13 C12 122.6(3) . .
C13 C14 C15 116.7(3) . .
F4 C15 C16 118.8(3) . .
F4 C15 C14 117.9(3) . .
C16 C15 C14 123.3(3) . .
C15 C16 C17 118.1(3) . .
C12 C17 C16 121.0(3) . .
C1 N1 Cu3 168.7(3) . .
C2 N2 Cu3 178.3(4) 2_655 .
C3 N3 Cu2 177.2(4) 2_756 .
C4 N4B C12 125.4(3) . .
C5 N5B C6 125.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.880(3) .
Cu1 C3 1.889(3) .
Cu1 S5 2.2801(10) .
Cu2 C2 1.871(3) .
Cu2 N3 1.882(3) .
Cu2 S5 2.3603(10) .
Cu3 N2 1.929(3) .
Cu3 N1 1.954(3) .
Cu3 S4 2.3409(10) .
Cu3 S4 2.5443(10) 2_765
S4 C4 1.722(3) .
S4 Cu3 2.5443(10) 2_765
S5 C5 1.728(3) .
C1 N1 1.145(4) .
C2 N2 1.152(4) 2_655
C3 N3 1.149(4) 2_756
C4 N4A 1.313(4) .
C4 N4B 1.336(4) .
C5 N5A 1.294(4) .
C5 N5B 1.328(4) .
C6 C7 1.348(5) .
C6 C11 1.374(5) .
C6 N5B 1.433(4) .
C7 F3 1.316(4) .
C7 C8 1.391(5) .
C8 C9 1.347(6) .
C9 C10 1.352(6) .
C9 F2 1.366(4) .
C10 C11 1.411(5) .
C12 C13 1.380(4) .
C12 C17 1.382(5) .
C12 N4B 1.428(4) .
C13 F1 1.350(4) .
C13 C14 1.375(4) .
C14 C15 1.376(5) .
C15 F4 1.354(3) .
C15 C16 1.367(5) .
C16 C17 1.382(4) .
N2 C2 1.152(4) 2_655
N3 C3 1.149(4) 2_756
