#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:01:40 +0200 (mar 06 de oct de 2020) $
#$Revision: 257561 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/46/7704681.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_7704681
loop_
_publ_author_name
'Kitase, Kosuke'
'Kitazawa, Takafumi'
_publ_section_title
;
 A novel two-step Fe-Au type spin-crossover behavior in a Hofmann-type
 coordination complex
 {Fe(4-methylpyrimidine)₂[Au(CN)₂]₂}.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12210
_journal_page_last               12214
_journal_paper_doi               10.1039/d0dt01681k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C14 H12 Au2 Fe N8'
_chemical_formula_weight         742.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5856(7)
_cell_length_b                   15.5741(11)
_cell_length_c                   13.7797(10)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.49
_cell_volume                     2057.1(3)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.336
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.257
_diffrn_reflns_theta_min         2.125
_exptl_absorpt_coefficient_mu    14.936
_exptl_absorpt_correction_T_max  0.1685
_exptl_absorpt_correction_T_min  0.0244
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.396
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.537
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0295
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2171
_reflns_number_total             3307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01681k2.cif
_cod_data_source_block           test_1_c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704681--7704683.cif.
;
_cod_database_code               7704681
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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
Au1 Au 0.27332(3) 1.250000 1.000000 0.04689(9) Uani 1 2 d S T P . .
Au2 Au 0.39722(3) 0.750000 0.500000 0.04073(8) Uani 1 2 d S T P . .
C1 C 0.2752(5) 1.1491(3) 0.9122(3) 0.0461(11) Uani 1 1 d . . . . .
C2 C 0.3898(5) 0.8499(3) 0.5891(3) 0.0434(10) Uani 1 1 d . . . . .
C3 C 0.0461(6) 0.9355(4) 0.6706(4) 0.0618(15) Uani 1 1 d . . . . .
H3 H 0.090067 0.947527 0.612051 0.074 Uiso 1 1 calc R U . A 1
C4 C -0.0804(5) 0.9020(4) 0.6657(4) 0.0706(15) Uani 0.5 1 d . . P B 1
H4 H -0.122914 0.890225 0.606554 0.085 Uiso 0.5 1 calc R U P B 1
N5 N -0.0804(5) 0.9020(4) 0.6657(4) 0.0706(15) Uani 0.5 1 d . . P B 2
C5 C -0.1443(8) 0.8861(5) 0.750000 0.0586(19) Uani 1 2 d S T P . .
C6 C -0.2852(7) 0.8449(6) 0.750000 0.073(2) Uani 1 2 d S T P B .
H6A H -0.327884 0.852283 0.812470 0.110 Uiso 0.5 1 calc R U P . .
H6B H -0.275736 0.784721 0.736338 0.110 Uiso 0.5 1 calc R U P . .
H6C H -0.342481 0.871194 0.701191 0.110 Uiso 0.5 1 calc R U P . .
N4 N 0.5529(5) 1.0457(4) 0.741(2) 0.045(4) Uani 0.5 1 d G . P B -1
C7 C 0.622(2) 1.0575(14) 0.6531(16) 0.066(6) Uani 0.5 1 d G . P B -1
H7 H 0.583298 1.037377 0.595674 0.079 Uiso 0.5 1 calc R U P B -1
C8 C 0.751(2) 1.0993(15) 0.6514(18) 0.080(6) Uani 0.5 1 d G . P B -1
H8 H 0.797059 1.107196 0.592885 0.095 Uiso 0.5 1 calc R U P B -1
C9 C 0.8090(5) 1.1293(4) 0.737(2) 0.115(9) Uani 0.5 1 d G . P B -1
N6 N 0.7395(19) 1.1175(13) 0.8248(17) 0.111(9) Uani 0.5 1 d G . P B -1
C7A C 0.6114(19) 1.0757(13) 0.8264(15) 0.049(4) Uani 0.5 1 d G . P B -1
H7A H 0.564870 1.067798 0.884972 0.059 Uiso 0.5 1 calc R U P B -1
C10 C 0.9337(12) 1.1811(10) 0.715(6) 0.20(5) Uani 0.5 1 d . U P B -1
H10A H 1.013357 1.144085 0.709149 0.301 Uiso 0.5 1 calc R U P B -1
H10B H 0.949260 1.221811 0.766049 0.301 Uiso 0.5 1 calc R U P B -1
H10C H 0.919672 1.211138 0.654812 0.301 Uiso 0.5 1 calc R U P B -1
Fe1 Fe 0.33348(9) 0.99989(5) 0.750000 0.03327(18) Uani 1 2 d S T P . .
N1 N 0.2835(4) 1.0926(3) 0.8603(3) 0.0490(10) Uani 1 1 d . . . . .
N2 N 0.3817(5) 0.9063(3) 0.6404(3) 0.0465(10) Uani 1 1 d . . . . .
N3 N 0.1156(6) 0.9533(4) 0.750000 0.0461(13) Uani 1 2 d S T P B .
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'
Fe Fe 0.3463 0.8444 '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'
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
C1 Au1 C1 179.0(3) . 4_577 ?
C1 Au1 Au2 89.48(13) . 2_675 ?
C1 Au1 Au2 89.48(13) 4_577 2_675 ?
C2 Au2 C2 175.9(3) 4_566 . ?
C2 Au2 Au1 92.06(14) 4_566 2_674 ?
C2 Au2 Au1 92.07(14) . 2_674 ?
N1 C1 Au1 176.2(4) . . ?
N2 C2 Au2 178.1(5) . . ?
N3 C3 C4 126.4(5) . . ?
N3 C3 N5 126.4(5) . . ?
N3 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C3 C4 C5 116.7(5) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C3 N5 C5 116.7(5) . . ?
C4 C5 C4 120.7(7) . 6_557 ?
N5 C5 C6 119.6(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 C6 119.6(4) 6_557 . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5(12) . 6_557 ?
H6A C6 H6A 127.5 . 6_557 ?
H6B C6 H6A 88.9 . 6_557 ?
H6C C6 H6A 22.6 . 6_557 ?
C5 C6 H6B 109.5(10) . 6_557 ?
H6A C6 H6B 88.9 . 6_557 ?
H6B C6 H6B 22.6 . 6_557 ?
H6C C6 H6B 127.5 . 6_557 ?
H6A C6 H6B 109.5 6_557 6_557 ?
C5 C6 H6C 109(2) . 6_557 ?
H6A C6 H6C 22.6 . 6_557 ?
H6B C6 H6C 127.5 . 6_557 ?
H6C C6 H6C 88.9 . 6_557 ?
H6A C6 H6C 109.5 6_557 6_557 ?
H6B C6 H6C 109.5 6_557 6_557 ?
C7 N4 C7A 120.0 . . ?
C7 N4 Fe1 123.1(16) . . ?
C7A N4 Fe1 116.1(15) . . ?
C8 C7 N4 120.0 . . ?
C8 C7 H7 120.0 . . ?
N4 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 N6 120.0 . . ?
C8 C9 C10 109(4) . . ?
N6 C9 C10 130(4) . . ?
C7A N6 C9 120.0 . . ?
N6 C7A N4 120.0 . . ?
N6 C7A H7A 120.0 . . ?
N4 C7A H7A 120.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 Fe1 N2 89.3(2) 6_557 . ?
N2 Fe1 N1 90.35(16) 6_557 . ?
N2 Fe1 N1 179.36(17) . . ?
N2 Fe1 N1 179.36(17) 6_557 6_557 ?
N2 Fe1 N1 90.35(16) . 6_557 ?
N1 Fe1 N1 90.0(2) . 6_557 ?
N2 Fe1 N3 88.89(17) 6_557 . ?
N2 Fe1 N3 88.89(17) . . ?
N1 Fe1 N3 90.56(15) . . ?
N1 Fe1 N3 90.56(15) 6_557 . ?
N2 Fe1 N4 93.1(6) 6_557 . ?
N2 Fe1 N4 88.5(5) . . ?
N1 Fe1 N4 92.1(5) . . ?
N1 Fe1 N4 87.4(6) 6_557 . ?
N3 Fe1 N4 176.6(7) . . ?
C1 N1 Fe1 168.5(4) . . ?
C2 N2 Fe1 168.9(4) . . ?
C3 N3 C3 113.1(7) . 6_557 ?
C3 N3 Fe1 123.4(3) . . ?
C3 N3 Fe1 123.4(3) 6_557 . ?
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
Au1 C1 1.983(4) . ?
Au1 C1 1.983(4) 4_577 ?
Au1 Au2 3.1581(5) 2_675 ?
Au2 C2 1.983(4) 4_566 ?
Au2 C2 1.983(4) . ?
C1 N1 1.137(5) . ?
C2 N2 1.130(5) . ?
C3 N3 1.310(6) . ?
C3 C4 1.322(6) . ?
C3 N5 1.322(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.336(6) . ?
C4 H4 0.9300 . ?
N5 C5 1.336(6) . ?
C5 C6 1.495(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6A 0.96(6) 6_557 ?
C6 H6B 0.96(4) 6_557 ?
C6 H6C 0.96(9) 6_557 ?
N4 C7 1.3900 . ?
N4 C7A 1.3900 . ?
N4 Fe1 2.225(5) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 N6 1.3900 . ?
C9 C10 1.47(2) . ?
N6 C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Fe1 N2 2.149(3) 6_557 ?
Fe1 N2 2.149(3) . ?
Fe1 N1 2.151(4) . ?
Fe1 N1 2.151(4) 6_557 ?
Fe1 N3 2.211(6) . ?
