#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343403.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_4343403
loop_
_publ_author_name
'Thompson, John R.'
'Katz, Michael J.'
'Williams, Vance E.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Structural Design Parameters for Highly Birefringent Coordination
 Polymers.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6462
_journal_page_last               6471
_journal_paper_doi               10.1021/acs.inorgchem.5b00749
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C21 H17 Au2 N7 O3 Zn'
_chemical_formula_sum            'C21 H17 Au2 N7 O3 Zn'
_chemical_formula_weight         874.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 112.951(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.115(6)
_cell_length_b                   22.124(8)
_cell_length_c                   14.647(5)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.38
_cell_volume                     4809(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.1073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.652
_exptl_absorpt_coefficient_mu    13.200
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.666
_exptl_crystal_size_mid          0.481
_exptl_crystal_size_min          0.074
_refine_diff_density_max         4.346
_refine_diff_density_min         -4.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1268
_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)+(0.0001P)²+2332.3481P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.2817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3302
_reflns_number_total             4404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00749_si_002.cif
_cod_data_source_block           ZnphenpyAuH2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343402--4343407.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4343403
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_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
Zn1 Zn 0.8036(2) 0.12359(19) 0.3707(3) 0.0291(9) Uani 1 1 d . U
Au1 Au 0.89682(10) 0.18981(7) 0.73903(11) 0.0388(4) Uani 1 1 d . U
N1 N 0.9299(19) 0.0840(16) 0.371(2) 0.038(5) Uani 1 1 d . U
C1 C 1.001(2) 0.116(2) 0.372(2) 0.041(6) Uani 1 1 d . U
H1 H 1.0011 0.1585 0.3744 0.049 Uiso 1 1 calc R U
O1 O 0.7379(16) 0.1173(12) 0.2077(18) 0.038(5) Uani 1 1 d . U
N2 N 0.7858(19) 0.0301(14) 0.375(2) 0.036(4) Uani 1 1 d . U
C2 C 1.079(3) 0.082(2) 0.369(3) 0.048(7) Uani 1 1 d . U
H2 H 1.1271 0.1034 0.3613 0.058 Uiso 1 1 calc R U
O2 O 0.754(3) 0.205(2) 0.087(4) 0.122(16) Uani 1 1 d . U
N3 N 0.6676(18) 0.1099(14) 0.377(2) 0.032(4) Uani 1 1 d . U
Au3 Au 0.81642(9) 0.35482(7) 0.35774(10) 0.0339(4) Uani 1 1 d . U
C3 C 1.081(3) 0.028(2) 0.376(3) 0.060(10) Uani 1 1 d . U
H3 H 1.1362 0.0088 0.3842 0.073 Uiso 1 1 calc R U
O3 O 0.932(3) 0.270(2) 1.154(3) 0.112(15) Uani 1 1 d . U
C18 C 0.824(2) 0.2657(15) 0.353(2) 0.026(5) Uani 1 1 d . U
C17 C 0.552(3) -0.031(2) 0.389(3) 0.053(9) Uani 1 1 d . U
H17 H 0.5000 -0.0467 0.3956 0.064 Uiso 1 1 calc R U
C16 C 0.619(3) -0.071(2) 0.386(3) 0.049(8) Uani 1 1 d . U
H16 H 0.6056 -0.1131 0.3845 0.059 Uiso 1 1 calc R U
C15 C 0.607(2) 0.1510(18) 0.379(3) 0.037(7) Uani 1 1 d . U
H15 H 0.6192 0.1930 0.3772 0.045 Uiso 1 1 calc R U
C14 C 0.525(2) 0.1305(19) 0.383(3) 0.042(8) Uani 1 1 d . U
H14 H 0.4821 0.1594 0.3863 0.050 Uiso 1 1 calc R U
C13 C 0.506(3) 0.0717(19) 0.383(3) 0.044(8) Uani 1 1 d . U
H13 H 0.4499 0.0587 0.3840 0.053 Uiso 1 1 calc R U
C12 C 0.564(2) 0.0331(18) 0.381(3) 0.036(6) Uani 1 1 d . U
C11 C 0.648(2) 0.0494(16) 0.377(2) 0.028(5) Uani 1 1 d . U
C10 C 0.717(2) 0.0076(18) 0.381(3) 0.037(6) Uani 1 1 d . U
C9 C 0.698(3) -0.0581(18) 0.386(3) 0.041(7) Uani 1 1 d . U
C8 C 0.773(3) -0.093(2) 0.385(3) 0.048(8) Uani 1 1 d . U
H8 H 0.7672 -0.1360 0.3843 0.057 Uiso 1 1 calc R U
C7 C 0.852(2) -0.0690(17) 0.386(2) 0.034(5) Uani 1 1 d . U
H7 H 0.9018 -0.0942 0.3912 0.041 Uiso 1 1 calc R U
N7 N 0.915(4) 0.239(2) 0.945(3) 0.093(18) Uani 1 1 d . U
C6 C 0.858(2) -0.0041(17) 0.379(2) 0.030(5) Uani 1 1 d . U
N6 N 0.8607(19) 0.1372(14) 0.529(2) 0.035(5) Uani 1 1 d . U
C5 C 0.936(2) 0.025(2) 0.374(3) 0.041(6) Uani 1 1 d . U
N5 N 0.800(3) 0.4939(16) 0.365(3) 0.055(9) Uani 1 1 d . U
C4 C 1.012(3) -0.009(2) 0.372(3) 0.052(8) Uani 1 1 d . U
H4 H 1.0138 -0.0519 0.3690 0.062 Uiso 1 1 calc R U
N4 N 0.817(2) 0.2141(14) 0.351(2) 0.036(5) Uani 1 1 d . U
C19 C 0.8072(18) 0.4461(14) 0.365(2) 0.018(5) Uani 1 1 d . U
C21 C 0.914(3) 0.226(2) 0.868(3) 0.046(8) Uani 1 1 d . U
C20 C 0.878(3) 0.1558(19) 0.606(3) 0.041(7) Uani 1 1 d . 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'
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'
Zn Zn 0.2839 1.4301 '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
N4 Zn1 N2 174.3(12) . .
N4 Zn1 N6 89.3(12) . .
N2 Zn1 N6 96.4(12) . .
N4 Zn1 O1 86.8(11) . .
N2 Zn1 O1 87.5(11) . .
N6 Zn1 O1 174.7(11) . .
N4 Zn1 N1 104.0(12) . .
N2 Zn1 N1 75.3(12) . .
N6 Zn1 N1 92.7(11) . .
O1 Zn1 N1 91.7(10) . .
N4 Zn1 N3 107.1(11) . .
N2 Zn1 N3 73.6(11) . .
N6 Zn1 N3 89.3(10) . .
O1 Zn1 N3 88.4(9) . .
N1 Zn1 N3 148.9(12) . .
C21 Au1 C20 178.2(18) . .
C21 Au1 Au1 98.9(12) . 2_756
C20 Au1 Au1 81.6(11) . 2_756
C21 Au1 Au3 105.2(12) . 7_656
C20 Au1 Au3 74.6(11) . 7_656
Au1 Au1 Au3 154.46(6) 2_756 7_656
C5 N1 C1 118(3) . .
C5 N1 Zn1 116(2) . .
C1 N1 Zn1 125(3) . .
N1 C1 C2 118(4) . .
C10 N2 C6 123(3) . .
C10 N2 Zn1 122(3) . .
C6 N2 Zn1 115(2) . .
C3 C2 C1 120(4) . .
C15 N3 C11 120(3) . .
C15 N3 Zn1 129(2) . .
C11 N3 Zn1 111(2) . .
C18 Au3 C19 178.6(11) . .
C18 Au3 Au1 75.8(9) . 7_656
C19 Au3 Au1 103.5(8) . 7_656
C2 C3 C4 127(5) . .
N4 C18 Au3 171(3) . .
C16 C17 C12 119(4) . .
C9 C16 C17 128(4) . .
N3 C15 C14 119(4) . .
C13 C14 C15 121(4) . .
C12 C13 C14 119(4) . .
C13 C12 C11 123(4) . .
C13 C12 C17 122(4) . .
C11 C12 C17 114(3) . .
N3 C11 C12 118(3) . .
N3 C11 C10 117(3) . .
C12 C11 C10 125(3) . .
N2 C10 C11 116(3) . .
N2 C10 C9 126(3) . .
C11 C10 C9 118(3) . .
C16 C9 C8 134(4) . .
C16 C9 C10 116(4) . .
C8 C9 C10 110(3) . .
C7 C8 C9 124(4) . .
C8 C7 C6 118(3) . .
N2 C6 C5 120(3) . .
N2 C6 C7 119(3) . .
C5 C6 C7 122(3) . .
C20 N6 Zn1 164(3) . .
N1 C5 C6 113(3) . .
N1 C5 C4 124(4) . .
C6 C5 C4 123(4) . .
C3 C4 C5 112(4) . .
C18 N4 Zn1 171(3) . .
N5 C19 Au3 177(3) . .
N7 C21 Au1 169(4) . .
N6 C20 Au1 175(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.04(3) .
Zn1 N2 2.09(3) .
Zn1 N6 2.16(3) .
Zn1 O1 2.21(2) .
Zn1 N1 2.22(3) .
Zn1 N3 2.25(3) .
Au1 C21 1.97(4) .
Au1 C20 2.01(4) .
Au1 Au1 3.214(3) 2_756
Au1 Au3 3.316(2) 7_656
N1 C5 1.32(5) .
N1 C1 1.34(5) .
C1 C2 1.47(5) .
N2 C10 1.26(4) .
N2 C6 1.37(4) .
C2 C3 1.21(6) .
N3 C15 1.34(4) .
N3 C11 1.38(5) .
Au3 C18 1.98(3) .
Au3 C19 2.03(3) .
Au3 Au1 3.316(2) 7_656
C3 C4 1.36(6) .
C18 N4 1.15(4) .
C17 C16 1.41(6) .
C17 C12 1.45(6) .
C16 C9 1.30(5) .
C15 C14 1.43(5) .
C14 C13 1.34(5) .
C13 C12 1.28(5) .
C12 C11 1.42(5) .
C11 C10 1.42(5) .
C10 C9 1.49(5) .
C9 C8 1.44(5) .
C8 C7 1.39(5) .
C7 C6 1.45(5) .
N7 C21 1.16(5) .
C6 C5 1.43(5) .
N6 C20 1.12(4) .
C5 C4 1.45(5) .
N5 C19 1.06(4) .
