#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:11:36 +0200 (lun 06 de sep de 2021) $
#$Revision: 268763 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/76/7707683.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_7707683
loop_
_publ_author_name
'Vinogradova, Katerina A.'
'Shekhovtsov, Nikita A.'
'Berezin, Alexey S.'
'Sukhikh, Taisiya S.'
'Rogovoy, Maxim I.'
'Artem'ev, Alexander V.'
'Bushuev, Mark B.'
_publ_section_title
;
 Coordination-induced emission enhancement in copper(I) iodide
 coordination polymers supported by 2-(alkylsulfanyl)pyrimidines.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9317
_journal_page_last               9330
_journal_paper_doi               10.1039/d1dt00826a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C5 H6 Cu2 I2 N2 S'
_chemical_formula_sum            'C5 H6 Cu2 I2 N2 S'
_chemical_formula_weight         507.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-18 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                67.325(2)
_cell_angle_beta                 67.177(2)
_cell_angle_gamma                81.785(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6410(4)
_cell_length_b                   8.5752(4)
_cell_length_c                   9.4222(5)
_cell_measurement_reflns_used    6068
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.88
_cell_volume                     525.04(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6767
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.210
_diffrn_reflns_theta_min         2.574
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.076
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1470 before and 0.0437 after correction. The Ratio of minimum to maximum transmission is 0.4793. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.207
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.725
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+0.6624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2260
_reflns_number_total             2317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00826a2.cif
_cod_data_source_block           mbb217
_cod_depositor_comments
'Adding full bibliography for 7707683--7707685.cif.'
_cod_database_code               7707683
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.432
_shelx_estimated_absorpt_t_min   0.126
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.48063(3) 0.99175(3) 0.26641(3) 0.01095(8) Uani 1 1 d . . . . .
I2 I 0.94419(3) 0.75718(3) 0.46883(3) 0.00976(7) Uani 1 1 d . . . . .
Cu1 Cu 0.58688(6) 0.84714(6) 0.52292(6) 0.01355(11) Uani 1 1 d . . . . .
Cu2 Cu 0.15741(6) 0.92531(5) 0.52961(5) 0.01188(11) Uani 1 1 d . . . . .
S1 S 0.39974(12) 0.59789(11) 0.67154(11) 0.01028(17) Uani 1 1 d . . . . .
N1 N 0.1148(4) 0.7887(4) 0.7732(4) 0.0100(6) Uani 1 1 d . . . . .
N2 N 0.2075(4) 0.5753(4) 0.9830(4) 0.0117(6) Uani 1 1 d . . . . .
C1 C 0.2220(4) 0.6586(4) 0.8279(4) 0.0093(6) Uani 1 1 d . . . . .
C2 C -0.0240(5) 0.8371(4) 0.8889(5) 0.0121(7) Uani 1 1 d . . . . .
H2 H -0.106123 0.926078 0.856231 0.015 Uiso 1 1 calc R . . . .
C3 C -0.0497(5) 0.7592(5) 1.0554(5) 0.0134(7) Uani 1 1 d . . . . .
H3 H -0.145208 0.794907 1.137228 0.016 Uiso 1 1 calc R . . . .
C4 C 0.0704(5) 0.6275(4) 1.0961(4) 0.0134(7) Uani 1 1 d . . . . .
H4 H 0.055197 0.571347 1.209017 0.016 Uiso 1 1 calc R . . . .
C5 C 0.5276(5) 0.4445(5) 0.7871(5) 0.0171(8) Uani 1 1 d . . . . .
H5A H 0.641793 0.410818 0.711001 0.026 Uiso 1 1 calc GR . . . .
H5B H 0.446578 0.345053 0.863543 0.026 Uiso 1 1 calc GR . . . .
H5C H 0.564294 0.493757 0.849732 0.026 Uiso 1 1 calc GR . . . .
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
Cu1 I1 Cu1 61.397(17) . 2_676 ?
Cu1 I1 Cu2 75.071(15) . . ?
Cu2 I1 Cu1 61.288(14) . 2_676 ?
Cu1 I2 Cu2 117.689(16) . 1_655 ?
Cu1 I2 Cu2 61.275(14) . 2_676 ?
Cu2 I2 Cu2 60.378(16) 1_655 2_676 ?
I1 Cu1 I1 118.603(17) . 2_676 ?
I1 Cu1 Cu1 58.385(17) 2_676 2_676 ?
I1 Cu1 Cu1 60.218(17) . 2_676 ?
I1 Cu1 Cu2 59.034(14) 2_676 2_676 ?
I1 Cu1 Cu2 102.668(18) . 2_676 ?
I2 Cu1 I1 102.626(16) . 2_676 ?
I2 Cu1 I1 118.291(18) . . ?
I2 Cu1 Cu1 132.52(3) . 2_676 ?
I2 Cu1 Cu2 61.057(14) . 2_676 ?
Cu1 Cu1 Cu2 72.79(2) 2_676 2_676 ?
S1 Cu1 I1 106.74(3) . 2_676 ?
S1 Cu1 I1 102.21(3) . . ?
S1 Cu1 I2 107.55(3) . . ?
S1 Cu1 Cu1 119.34(3) . 2_676 ?
S1 Cu1 Cu2 155.07(3) . 2_676 ?
I1 Cu2 I2 100.631(15) . 2_676 ?
I1 Cu2 Cu1 59.678(14) . 2_676 ?
I1 Cu2 Cu2 115.69(2) . 2_576 ?
I2 Cu2 I1 104.617(16) 1_455 . ?
I2 Cu2 I2 119.624(16) 1_455 2_676 ?
I2 Cu2 Cu1 160.22(2) 1_455 2_676 ?
I2 Cu2 Cu1 57.667(14) 2_676 2_676 ?
I2 Cu2 Cu2 60.969(16) 1_455 2_576 ?
Cu2 Cu2 I2 58.655(16) 2_576 2_676 ?
Cu2 Cu2 Cu1 112.74(3) 2_576 2_676 ?
N1 Cu2 I1 129.28(8) . . ?
N1 Cu2 I2 102.30(8) . 2_676 ?
N1 Cu2 I2 102.16(8) . 1_455 ?
N1 Cu2 Cu1 97.43(8) . 2_676 ?
N1 Cu2 Cu2 114.92(8) . 2_576 ?
C1 S1 Cu1 99.82(11) . . ?
C1 S1 C5 101.35(17) . . ?
C5 S1 Cu1 106.84(13) . . ?
C1 N1 Cu2 125.1(2) . . ?
C1 N1 C2 116.4(3) . . ?
C2 N1 Cu2 118.4(2) . . ?
C1 N2 C4 115.8(3) . . ?
N1 C1 S1 114.7(3) . . ?
N2 C1 S1 118.5(3) . . ?
N2 C1 N1 126.8(3) . . ?
N1 C2 C3 121.3(3) . . ?
C4 C3 C2 116.8(3) . . ?
N2 C4 C3 122.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6385(5) . ?
I1 Cu1 2.6891(5) 2_676 ?
I1 Cu2 2.6712(5) . ?
I2 Cu1 2.6326(5) . ?
I2 Cu2 2.7265(5) 2_676 ?
I2 Cu2 2.6632(5) 1_655 ?
Cu1 Cu1 2.7202(9) 2_676 ?
Cu1 Cu2 2.7322(6) 2_676 ?
Cu1 S1 2.3635(9) . ?
Cu2 Cu2 2.7107(8) 2_576 ?
Cu2 N1 2.050(3) . ?
S1 C1 1.767(3) . ?
S1 C5 1.796(4) . ?
N1 C1 1.343(4) . ?
N1 C2 1.346(5) . ?
N2 C1 1.324(5) . ?
N2 C4 1.342(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.381(5) . ?
