#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:31:41 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/63/1556381.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_1556381
loop_
_publ_author_name
'de Almeida, M. Peixoto'
'Martins, L. M. D. R. S.'
'Carabineiro, S. A. C.'
'Lauterbach, T.'
'Rominger, F.'
'Hashmi, A. S. K.'
'Pombeiro, A. J. L.'
'Figueiredo, J. L.'
_publ_section_title
;
 Homogeneous and heterogenised new gold C-scorpionate complexes as
 catalysts for cyclohexane oxidation
;
_journal_issue                   11
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3056
_journal_paper_doi               10.1039/c3cy00552f
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C3 H5 Au Cl4 N2'
_chemical_formula_weight         407.86
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.8864(5)
_cell_length_b                   7.7824(9)
_cell_length_c                   7.5103(9)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.62
_cell_volume                     224.61(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2048
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    17.492
_exptl_absorpt_correction_T_max  0.4200
_exptl_absorpt_correction_T_min  0.1550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         433
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0317
_reflns_number_gt                433
_reflns_number_total             433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cy00552f.txt
_cod_data_source_block           tla21
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2/m
_cod_database_code               1556381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5000 0.5000 0.0000 0.01979(11) Uani 1 4 d SU . .
Cl1 Cl 0.5000 0.20685(15) 0.0000 0.0339(3) Uani 1 2 d SU . .
Cl2 Cl 0.6568(4) 0.5000 -0.28035(17) 0.0348(3) Uani 1 2 d SU . .
C1 C 0.982(3) 0.018(3) -0.3883(16) 0.040(3) Uiso 0.15 1 d PDU A -1
H1 H 0.8932 0.0327 -0.2782 0.048 Uiso 0.25 1 calc PR A -1
C2 C 1.054(5) 0.1432(15) -0.503(3) 0.019(4) Uiso 0.15 1 d PDU A -1
H2 H 1.0435 0.2630 -0.4803 0.023 Uiso 0.25 1 calc PR A -1
C3 C 1.143(5) 0.073(2) -0.655(2) 0.024(4) Uiso 0.15 1 d PDU A -1
H3 H 1.1809 0.1332 -0.7609 0.029 Uiso 0.25 1 calc PR A -1
C4 C 1.166(5) -0.099(2) -0.627(2) 0.032(5) Uiso 0.15 1 d PDU A -1
H4 H 1.2402 -0.1814 -0.7069 0.038 Uiso 0.25 1 calc PR A -1
C5 C 1.065(10) -0.133(2) -0.464(3) 0.057(8) Uiso 0.15 1 d PDU A -1
H5 H 1.0546 -0.2437 -0.4121 0.068 Uiso 0.25 1 calc PR A -1
N1 N 0.982(3) 0.018(3) -0.3883(16) 0.040(3) Uiso 0.10 1 d PU B -2
N2 N 1.054(5) 0.1432(15) -0.503(3) 0.019(4) Uiso 0.10 1 d PU B -2
N3 N 1.143(5) 0.073(2) -0.655(2) 0.024(4) Uiso 0.10 1 d PU B -2
N4 N 1.166(5) -0.099(2) -0.627(2) 0.032(5) Uiso 0.10 1 d PU B -2
N5 N 1.065(10) -0.133(2) -0.464(3) 0.057(8) Uiso 0.10 1 d PU B -2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.02486(14) 0.01694(15) 0.01796(15) 0.000 0.00445(9) 0.000
Cl1 0.0524(7) 0.0174(6) 0.0342(6) 0.000 0.0141(5) 0.000
Cl2 0.0528(7) 0.0311(6) 0.0238(6) 0.000 0.0163(5) 0.000
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'
Cl Cl 0.1484 0.1585 '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
Cl2 Au1 Cl2 180.0 3_665 .
Cl2 Au1 Cl1 90.0 3_665 3_665
Cl2 Au1 Cl1 90.0 . 3_665
Cl2 Au1 Cl1 90.0 3_665 .
Cl2 Au1 Cl1 90.0 . .
Cl1 Au1 Cl1 180.0 3_665 .
C2 C1 C5 105.5(9) . .
C3 C2 C1 110.5(10) . .
C2 C3 C4 106.6(12) . .
C3 C4 C5 108.0(12) . .
C4 C5 C1 108.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Cl2 2.2776(12) 3_665
Au1 Cl2 2.2776(12) .
Au1 Cl1 2.2814(12) 3_665
Au1 Cl1 2.2814(12) .
C1 C2 1.357(12) .
C1 C5 1.367(14) .
C2 C3 1.355(13) .
C3 C4 1.359(14) .
C4 C5 1.365(15) .
