#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:04:17 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003419.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_4003419
loop_
_publ_author_name
'Ovens, Jeffrey S.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Raman Detected Sensing of Volatile Organic Compounds by Vapochromic
 Cu[AuX2(CN)2]2 (X = Cl, Br) Coordination Polymer Materials
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1465
_journal_paper_doi               10.1021/cm502998w
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C4 H12 Au2 Cl4 Cu N4 O6'
_chemical_formula_weight         811.45
_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   none
_atom_sites_solution_primary     direct
_cell_angle_alpha                84.7330(10)
_cell_angle_beta                 84.2830(10)
_cell_angle_gamma                89.2350(10)
_cell_formula_units_Z            1
_cell_length_a                   5.0900(2)
_cell_length_b                   9.2800(3)
_cell_length_c                   9.3946(3)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      41.31
_cell_measurement_theta_min      4.38
_cell_volume                     439.68(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_min         2.188
_exptl_absorpt_coefficient_mu    18.472
_exptl_absorpt_correction_T_max  0.0822
_exptl_absorpt_correction_T_min  0.0124
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.065
_exptl_crystal_description       block
_exptl_crystal_F_000             367
_exptl_crystal_size_max          0.684
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.360
_refine_diff_density_max         3.214
_refine_diff_density_min         -2.060
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.0184(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0059P)²+2.1687P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                3941
_reflns_number_total             4226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm502998w_si_002.cif
_cod_data_source_block           Cu_OH2_Au3Cl
_cod_database_code               4003419
_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   0.028
_shelx_estimated_absorpt_t_max   0.058
_shelxl_version_number           2013-2
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_occupancy
_atom_site_attached_hydrogens
Au1 Au 1.0000 0.0000 0.0000 0.00978(4) Uani 1 2 d S P .
Au2 Au 1.0000 0.5000 1.0000 0.01392(4) Uani 1 2 d S P .
Cu1 Cu 0.5000 0.0000 0.5000 0.01064(8) Uani 1 2 d S P .
Cl1 Cl 1.29966(14) 0.16253(8) 0.05411(8) 0.01604(12) Uani 1 1 d . . .
Cl2 Cl 1.2831(2) 0.60846(10) 0.81925(9) 0.02610(16) Uani 1 1 d . . .
O1 O 0.2162(5) 0.1834(3) 0.4011(2) 0.0164(4) Uani 1 1 d . . 2
O2 O 0.7275(5) 0.1550(3) 0.5390(3) 0.0186(4) Uani 1 1 d . . 2
O3 O 0.2498(7) 0.4334(4) 0.5291(4) 0.0346(7) Uani 1 1 d . . 2
N1 N 0.7097(5) -0.0114(3) 0.3113(3) 0.0139(4) Uani 1 1 d . . .
N2 N 0.7967(7) 0.3049(4) 0.7775(4) 0.0266(6) Uani 1 1 d . . .
C1 C 0.8190(5) -0.0075(3) 0.1981(3) 0.0124(4) Uani 1 1 d . . .
C2 C 0.8636(7) 0.3773(4) 0.8599(3) 0.0187(5) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Au Au -2.0133 8.8022 '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 C1 180.0 . 2_755
C1 Au1 Cl1 91.19(8) . .
C1 Au1 Cl1 88.81(8) 2_755 .
C1 Au1 Cl1 88.81(8) . 2_755
C1 Au1 Cl1 91.19(8) 2_755 2_755
Cl1 Au1 Cl1 180.0 . 2_755
C2 Au2 C2 180.0 . 2_767
C2 Au2 Cl2 89.49(10) . .
C2 Au2 Cl2 90.51(10) 2_767 .
C2 Au2 Cl2 90.51(10) . 2_767
C2 Au2 Cl2 89.49(10) 2_767 2_767
Cl2 Au2 Cl2 180.0 . 2_767
O2 Cu1 O2 180.00(10) . 2_656
O2 Cu1 N1 89.26(10) . .
O2 Cu1 N1 90.74(10) 2_656 .
O2 Cu1 N1 90.74(10) . 2_656
O2 Cu1 N1 89.26(10) 2_656 2_656
N1 Cu1 N1 180.0 . 2_656
O2 Cu1 O1 87.43(10) . .
O2 Cu1 O1 92.57(10) 2_656 .
N1 Cu1 O1 91.94(9) . .
N1 Cu1 O1 88.06(9) 2_656 .
O2 Cu1 O1 92.57(10) . 2_656
O2 Cu1 O1 87.43(10) 2_656 2_656
N1 Cu1 O1 88.06(9) . 2_656
N1 Cu1 O1 91.94(9) 2_656 2_656
O1 Cu1 O1 180.00(9) . 2_656
Cu1 O1 O2 109.53(11) . 1_455
Cu1 O1 O3 111.02(12) . .
O2 O1 O3 86.76(11) 1_455 .
Cu1 O2 O1 120.03(11) . 1_655
Cu1 O2 N2 135.48(14) . .
O1 O2 N2 99.27(12) 1_655 .
O1 O3 O3 113.27(18) . 2_666
O1 O3 O3 100.27(17) . 2_566
O3 O3 O3 125.7(3) 2_666 2_566
C1 N1 Cu1 174.0(3) . .
C2 N2 O2 167.6(3) . .
N1 C1 Au1 178.6(3) . .
N2 C2 Au2 176.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.988(3) .
Au1 C1 1.988(3) 2_755
Au1 Cl1 2.2839(7) .
Au1 Cl1 2.2839(7) 2_755
Au2 C2 1.997(3) .
Au2 C2 1.997(3) 2_767
Au2 Cl2 2.2827(9) .
Au2 Cl2 2.2827(9) 2_767
Cu1 O2 1.942(2) .
Cu1 O2 1.942(2) 2_656
Cu1 N1 1.987(2) .
Cu1 N1 1.987(2) 2_656
Cu1 O1 2.400(2) .
Cu1 O1 2.400(2) 2_656
O1 O2 2.692(3) 1_455
O1 O3 2.724(4) .
O2 O1 2.692(3) 1_655
O2 N2 2.797(4) .
O3 O3 2.828(7) 2_666
O3 O3 2.892(8) 2_566
N1 C1 1.148(3) .
N2 C2 1.149(4) .
