#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:03:18 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177745 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/40/7224005.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_7224005
loop_
_publ_author_name
'Troyano, Javier'
'Perles, Josefina'
'Amo-Ochoa, Pilar'
'Zamora, Félix'
'Delgado, Salomé'
_publ_section_title
;
 Strong luminescent copper(i) halide coordination polymers and dinuclear
 complexes with thioacetamide and N,N′-donor ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1809
_journal_paper_doi               10.1039/C5CE02264A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C28 H36 Cu2 I2 N8 S4'
_chemical_formula_weight         993.77
_chemical_name_common            CuITAbp
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.414(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.910(3)
_cell_length_b                   9.9443(15)
_cell_length_c                   16.891(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2626
_cell_measurement_theta_min      2.2491
_cell_volume                     3680.1(10)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32680
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.092
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+1.3229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                3092
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02264a2.cif
_cod_data_source_block           C4
_cod_depositor_comments
'Adding full bibliography for 7224002--7224007.cif.'
_cod_original_cell_volume        3680.1(9)
_cod_database_code               7224005
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.37764(12) 0.5728(2) 0.76677(15) 0.0175(5) Uani d . 1
C C2 0.40801(14) 0.6229(3) 0.84118(17) 0.0244(6) Uani d . 1
H H2A 0.3972 0.7175 0.8496 0.037 Uiso calc R 1
H H2B 0.4524 0.6148 0.8361 0.037 Uiso calc R 1
H H2C 0.3943 0.5693 0.8863 0.037 Uiso calc R 1
C C3 0.29576(12) 0.6198(2) 0.43497(15) 0.0160(5) Uani d . 1
C C4 0.28702(14) 0.7281(3) 0.37398(18) 0.0265(6) Uani d . 1
H H4A 0.2646 0.6916 0.3284 0.04 Uiso calc R 1
H H4B 0.3269 0.7609 0.3567 0.04 Uiso calc R 1
H H4C 0.2638 0.8026 0.397 0.04 Uiso calc R 1
C C5 0.47225(12) 0.2933(3) 0.5465(2) 0.0296(7) Uani d . 1
H H5 0.492 0.3747 0.5611 0.036 Uiso calc R 1
C C6 0.50810(13) 0.1819(3) 0.5307(2) 0.0308(7) Uani d . 1
H H6 0.5512 0.188 0.5356 0.037 Uiso calc R 1
C C7 0.48143(11) 0.0616(2) 0.50779(15) 0.0158(5) Uani d . 1
C C8 0.41847(12) 0.0610(3) 0.50097(16) 0.0199(6) Uani d . 1
H H8 0.3978 -0.0182 0.4843 0.024 Uiso calc R 1
C C9 0.38580(13) 0.1760(3) 0.51855(16) 0.0198(6) Uani d . 1
H H9 0.3426 0.1725 0.5136 0.024 Uiso calc R 1
C C10 0.38346(13) 0.1185(3) 0.17214(16) 0.0216(6) Uani d . 1
H H10 0.3668 0.198 0.1494 0.026 Uiso calc R 1
C C11 0.44280(13) 0.1233(3) 0.20018(16) 0.0188(6) Uani d . 1
H H11 0.466 0.2037 0.1963 0.023 Uiso calc R 1
C C12 0.46806(12) 0.0085(3) 0.23425(15) 0.0162(5) Uani d . 1
C C13 0.43159(12) -0.1054(3) 0.23790(16) 0.0195(6) Uani d . 1
H H13 0.4469 -0.186 0.2607 0.023 Uiso calc R 1
C C14 0.37274(13) -0.1004(3) 0.20804(16) 0.0212(6) Uani d . 1
H H14 0.3484 -0.1793 0.2112 0.025 Uiso calc R 1
Cu Cu1 0.360459(13) 0.45281(3) 0.585166(18) 0.01526(10) Uani d . 1
I I1 0.249671(7) 0.356791(15) 0.623074(9) 0.01583(9) Uani d . 1
N N1 0.31885(10) 0.5936(2) 0.75951(14) 0.0214(5) Uani d . 1
H H1A 0.2989 0.6353 0.7973 0.026 Uiso calc R 1
H H1B 0.2993 0.5658 0.7169 0.026 Uiso calc R 1
N N2 0.25799(10) 0.5184(2) 0.43185(13) 0.0193(5) Uani d . 1
H H2D 0.2292 0.5159 0.3952 0.023 Uiso calc R 1
H H2E 0.2613 0.4524 0.4664 0.023 Uiso calc R 1
N N3 0.41120(10) 0.2921(2) 0.54212(13) 0.0166(5) Uani d . 1
N N4 0.34798(10) 0.0098(2) 0.17488(13) 0.0204(5) Uani d . 1
S S1 0.41836(3) 0.49368(7) 0.69697(4) 0.01890(16) Uani d . 1
S S2 0.35246(3) 0.63404(6) 0.50304(4) 0.01765(16) Uani d . 1
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_site_symmetry_3
_geom_angle
N1 C1 C2 . 117.1(2)
N1 C1 S1 . 122.4(2)
C2 C1 S1 . 120.5(2)
C1 C2 H2A . 109.5
C1 C2 H2B . 109.5
H2A C2 H2B . 109.5
C1 C2 H2C . 109.5
H2A C2 H2C . 109.5
H2B C2 H2C . 109.5
N2 C3 C4 . 116.7(2)
N2 C3 S2 . 123.6(2)
C4 C3 S2 . 119.7(2)
C3 C4 H4A . 109.5
C3 C4 H4B . 109.5
H4A C4 H4B . 109.5
C3 C4 H4C . 109.5
H4A C4 H4C . 109.5
H4B C4 H4C . 109.5
N3 C5 C6 . 123.4(3)
N3 C5 H5 . 118.3
C6 C5 H5 . 118.3
C7 C6 C5 . 120.4(3)
C7 C6 H6 . 119.8
C5 C6 H6 . 119.8
C8 C7 C6 . 116.5(2)
C8 C7 C7 5_656 121.7(3)
C6 C7 C7 5_656 121.9(3)
C9 C8 C7 . 119.7(2)
C9 C8 H8 . 120.1
C7 C8 H8 . 120.1
N3 C9 C8 . 124.2(3)
N3 C9 H9 . 117.9
C8 C9 H9 . 117.9
N4 C10 C11 . 124.3(2)
N4 C10 H10 . 117.8
C11 C10 H10 . 117.8
C10 C11 C12 . 119.0(2)
C10 C11 H11 . 120.5
C12 C11 H11 . 120.5
C13 C12 C11 . 117.4(2)
C13 C12 C12 2_655 121.51(17)
C11 C12 C12 2_655 121.08(17)
C14 C13 C12 . 119.4(2)
C14 C13 H13 . 120.3
C12 C13 H13 . 120.3
N4 C14 C13 . 123.7(2)
N4 C14 H14 . 118.2
C13 C14 H14 . 118.2
N3 Cu1 S2 . 115.68(6)
N3 Cu1 S1 . 97.44(6)
S2 Cu1 S1 . 113.50(3)
N3 Cu1 I1 . 107.20(6)
S2 Cu1 I1 . 111.09(2)
S1 Cu1 I1 . 111.10(2)
C1 N1 H1A . 120.0
C1 N1 H1B . 120.0
H1A N1 H1B . 120.0
C3 N2 H2D . 120.0
C3 N2 H2E . 120.0
H2D N2 H2E . 120.0
C5 N3 C9 . 115.9(2)
C5 N3 Cu1 . 120.65(18)
C9 N3 Cu1 . 122.92(18)
C10 N4 C14 . 116.3(2)
C1 S1 Cu1 . 111.47(9)
C3 S2 Cu1 . 113.58(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.309(3)
C1 C2 . 1.503(4)
C1 S1 . 1.679(3)
C2 H2A . 0.98
C2 H2B . 0.98
C2 H2C . 0.98
C3 N2 . 1.306(3)
C3 C4 . 1.502(4)
C3 S2 . 1.692(3)
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
C5 N3 . 1.339(3)
C5 C6 . 1.385(4)
C5 H5 . 0.95
C6 C7 . 1.385(4)
C6 H6 . 0.95
C7 C8 . 1.383(4)
C7 C7 5_656 1.495(5)
C8 C9 . 1.382(4)
C8 H8 . 0.95
C9 N3 . 1.341(3)
C9 H9 . 0.95
C10 N4 . 1.332(4)
C10 C11 . 1.381(4)
C10 H10 . 0.95
C11 C12 . 1.391(4)
C11 H11 . 0.95
C12 C13 . 1.387(4)
C12 C12 2_655 1.494(5)
C13 C14 . 1.382(4)
C13 H13 . 0.95
C14 N4 . 1.343(3)
C14 H14 . 0.95
Cu1 N3 . 2.081(2)
Cu1 S2 . 2.2803(7)
Cu1 S1 . 2.3036(8)
Cu1 I1 . 2.6900(5)
N1 H1A . 0.88
N1 H1B . 0.88
N2 H2D . 0.88
N2 H2E . 0.88
