#------------------------------------------------------------------------------
#$Date: 2018-09-26 20:45:16 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/02/7120225.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_7120225
loop_
_publ_author_name
'Varju, Bryton R.'
'Ovens, Jeffrey S.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Mixed Cu(i)/Au(i) coordination polymers as reversible turn-on
 vapoluminescent sensors for volatile thioethers.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/c7cc03428h
_journal_year                    2017
_chemical_formula_moiety         'C4 H6 Au Cu N2 S'
_chemical_formula_sum            'C4 H6 Au Cu N2 S'
_chemical_formula_weight         374.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-03-14 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.764(2)
_cell_length_b                   6.7092(10)
_cell_length_c                   16.818(2)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.592
_cell_measurement_theta_min      2.422
_cell_volume                     1778.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
; 
Bruker Intrinsic Phasing (Sheldrick, 2012) 
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.652
_diffrn_reflns_theta_min         2.422
_exptl_absorpt_coefficient_mu    19.025
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.682
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0172P)²+2.7490P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                2163
_reflns_number_total             2754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc03428h2.cif
_cod_data_source_block           CuAuDMS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'Geom' changed to 'geom'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120225
_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_min   0.271
_shelx_estimated_absorpt_t_max   0.618
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
Au1 Au 0.24258(2) 1.03989(2) -0.00889(2) 0.02002(5) Uani 1 1 d . .
Cu1 Cu 0.07513(3) 0.91353(7) 0.24212(3) 0.01672(10) Uani 1 1 d . .
S1 S -0.04878(5) 1.07323(13) 0.27664(6) 0.01648(18) Uani 1 1 d . .
N1 N 0.1315(2) 0.9960(5) 0.1439(2) 0.0228(7) Uani 1 1 d . .
N2 N 0.3550(2) 1.0688(5) -0.1619(2) 0.0215(7) Uani 1 1 d . .
C1 C 0.1713(3) 1.0153(6) 0.0880(3) 0.0228(8) Uani 1 1 d . .
C2 C 0.3146(2) 1.0589(6) -0.1058(2) 0.0207(8) Uani 1 1 d . .
C11 C -0.0626(3) 1.0206(6) 0.3810(3) 0.0297(10) Uani 1 1 d . .
H11A H -0.116287 1.072137 0.398396 0.045 Uiso 1 1 calc R U
H11B H -0.017811 1.082618 0.410699 0.045 Uiso 1 1 calc R U
H11C H -0.061064 0.879144 0.389338 0.045 Uiso 1 1 calc R U
C12 C -0.1415(3) 0.9559(6) 0.2356(3) 0.0347(11) Uani 1 1 d . .
H12A H -0.142576 0.975774 0.179130 0.052 Uiso 1 1 calc R U
H12B H -0.191388 1.013447 0.258941 0.052 Uiso 1 1 calc R U
H12C H -0.140004 0.815656 0.246975 0.052 Uiso 1 1 calc R 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'
Au Au -2.0133 8.8022 '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
C1 Au1 C2 178.88(16) . .
C1 Au1 Au1 97.03(11) . 7_665
C2 Au1 Au1 84.04(11) . 7_665
C1 Au1 Au1 87.50(11) . 7_655
C2 Au1 Au1 91.40(11) . 7_655
Au1 Au1 Au1 172.025(9) 7_665 7_655
N1 Cu1 N2 115.09(15) . 2_575
N1 Cu1 S1 117.82(10) . .
N2 Cu1 S1 103.94(10) 2_575 .
N1 Cu1 S1 104.05(10) . 4_545
N2 Cu1 S1 105.64(10) 2_575 4_545
S1 Cu1 S1 109.71(3) . 4_545
C12 S1 C11 100.9(2) . .
C12 S1 Cu1 112.90(16) . .
C11 S1 Cu1 104.89(15) . .
C12 S1 Cu1 103.37(14) . 4
C11 S1 Cu1 107.49(14) . 4
Cu1 S1 Cu1 124.76(4) . 4
C1 N1 Cu1 168.7(3) . .
C2 N2 Cu1 179.7(4) . 2_574
N1 C1 Au1 178.1(4) . .
N2 C2 Au1 179.1(4) . .
S1 C11 H11A 109.5 . .
S1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
S1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
S1 C12 H12A 109.5 . .
S1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
S1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.985(4) .
Au1 C2 1.989(4) .
Au1 Au1 3.3627(5) 7_665
Au1 Au1 3.3628(5) 7_655
Cu1 N1 1.955(3) .
Cu1 N2 1.958(3) 2_575
Cu1 S1 2.3023(10) .
Cu1 S1 2.3420(10) 4_545
S1 C12 1.798(4) .
S1 C11 1.803(4) .
N1 C1 1.139(5) .
N2 C2 1.141(5) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
