#------------------------------------------------------------------------------
#$Date: 2021-04-30 00:36:35 +0300 (Fri, 30 Apr 2021) $
#$Revision: 264705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518643.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_4518643
loop_
_publ_author_name
'Kosone, Takashi'
'Okuda, Syogo'
'Kawata, Masaya'
'Arai, Shunsuke'
'Kosuge, Ryota'
'Kawasaki, Takeshi'
_publ_section_title
;
 A New Systematic Construction of Novel Three-Dimensional Spin Crossover
 Coordination Polymers Based on the [AgI2(CN)3] Building Unit
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c00892
_journal_year                    2021
_chemical_formula_moiety         'C15 H6 Ag3 Br2 Cl2 Fe N7'
_chemical_formula_sum            'C15 H6 Ag3 Br2 Cl2 Fe N7'
_chemical_formula_weight         894.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 100.9217(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7896(11)
_cell_length_b                   13.5068(11)
_cell_length_c                   13.9946(12)
_cell_measurement_reflns_used    1443
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      22.6038
_cell_measurement_theta_min      2.2144
_cell_volume                     2373.7(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      275(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5784
_diffrn_reflns_theta_full        24.10
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.646
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0337
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                1529
_reflns_number_total             1888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Fe_3Br5Cl_Ag_275K.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518643
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.5 0.17455(6) 0.25 0.0496(3) Uani d T P S 1 . .
Ag Ag2 0.08363(5) 0.43578(5) 0.17470(4) 0.0647(3) Uani d . . . 1 . .
Fe Fe1 0.25 0.25 0.5 0.0268(3) Uani d . P S 1 . .
Br Br1 -0.17168(9) 0.10297(10) 0.31513(8) 0.0652(4) Uani d . P . 0.5 . .
Cl Cl1 0.16630(12) -0.16618(9) 0.40978(11) 0.0810(5) Uani d . P . 0.5 . .
Cl Cl2 -0.17168(9) 0.10297(10) 0.31513(8) 0.0652(4) Uani d . P . 0.5 . .
Br Br2 0.16630(12) -0.16618(9) 0.40978(11) 0.0810(5) Uani d . P . 0.5 . .
N N1 0.1386(4) 0.1280(4) 0.4466(3) 0.0360(12) Uani d . . . 1 . .
N N2 0.3542(4) 0.2001(4) 0.4087(4) 0.0410(12) Uani d . . . 1 . .
N N3 0.1785(4) 0.3412(4) 0.3804(4) 0.0391(12) Uani d . . . 1 . .
N N4 0.0192(7) 0.4845(6) 0.0368(5) 0.078(3) Uani d . P . 0.5 . .
C C6 0.4030(6) 0.1859(5) 0.3509(5) 0.0452(16) Uani d . . . 1 . .
C C7 0.1473(5) 0.3775(5) 0.3087(5) 0.0444(16) Uani d . . . 1 . .
C C8 0.0192(7) 0.4845(6) 0.0368(5) 0.078(3) Uani d . P . 0.5 . .
C C1 0.0353(5) 0.1465(5) 0.4082(4) 0.0409(15) Uani d . . . 1 . .
H H1 0.0094 0.2108 0.4083 0.049 Uiso calc U . R 1 . .
C C5 0.1742(5) 0.0362(5) 0.4454(4) 0.0396(15) Uani d . . . 1 . .
H H5 0.2457 0.0234 0.4702 0.047 Uiso calc U . R 1 . .
C C4 0.1079(6) -0.0416(5) 0.4081(5) 0.0473(17) Uani d . . . 1 . .
C C2 -0.0333(6) 0.0701(5) 0.3685(5) 0.0453(17) Uani d . . . 1 . .
C C3 0.0018(6) -0.0244(5) 0.3703(5) 0.0469(17) Uani d . . . 1 . .
H H3 -0.0441 -0.0761 0.347 0.056 Uiso calc U . R 1 . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 Ag1 C6 2_655 . 171.4(4) ?
C7 Ag2 N4 . . 176.1(3) ?
C7 Ag2 Ag2 . 2 66.9(2) ?
N4 Ag2 Ag2 . 2 114.2(3) ?
N2 Fe1 N2 7_556 . 180.0 ?
N2 Fe1 N3 7_556 . 93.7(2) ?
N2 Fe1 N3 . . 86.3(2) ?
N2 Fe1 N3 7_556 7_556 86.3(2) ?
N2 Fe1 N3 . 7_556 93.7(2) ?
N3 Fe1 N3 . 7_556 180.0 ?
N2 Fe1 N1 7_556 . 90.1(2) ?
N2 Fe1 N1 . . 89.9(2) ?
N3 Fe1 N1 . . 90.69(19) ?
N3 Fe1 N1 7_556 . 89.32(19) ?
N2 Fe1 N1 7_556 7_556 89.9(2) ?
N2 Fe1 N1 . 7_556 90.1(2) ?
N3 Fe1 N1 . 7_556 89.32(19) ?
N3 Fe1 N1 7_556 7_556 90.68(19) ?
N1 Fe1 N1 . 7_556 180.0 ?
C5 N1 C1 . . 118.7(5) ?
C5 N1 Fe1 . . 120.1(4) ?
C1 N1 Fe1 . . 121.0(4) ?
C6 N2 Fe1 . . 168.9(6) ?
C7 N3 Fe1 . . 168.5(6) ?
C8 N4 N4 5_565 5_565 0 ?
C8 N4 Ag2 5_565 . 175.9(13) ?
N4 N4 Ag2 5_565 . 175.9(13) ?
N2 C6 Ag1 . . 173.7(7) ?
N3 C7 Ag2 . . 176.1(6) ?
N1 C1 C2 . . 120.9(6) ?
N1 C1 H1 . . 119.5 ?
C2 C1 H1 . . 119.5 ?
N1 C5 C4 . . 121.8(6) ?
N1 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
C3 C4 C5 . . 120.2(6) ?
C3 C4 Cl1 . . 121.8(5) ?
C5 C4 Cl1 . . 118.0(6) ?
C3 C2 C1 . . 120.5(7) ?
C3 C2 Br1 . . 121.7(5) ?
C1 C2 Br1 . . 117.7(5) ?
C2 C3 C4 . . 117.7(6) ?
C2 C3 H3 . . 121.1 ?
C4 C3 H3 . . 121.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 C6 2_655 2.054(7) ?
Ag1 C6 . 2.054(7) ?
Ag2 C7 . 2.054(7) ?
Ag2 N4 . 2.057(6) ?
Ag2 Ag2 2 3.2750(14) ?
Fe1 N2 7_556 2.123(5) ?
Fe1 N2 . 2.123(5) ?
Fe1 N3 . 2.139(5) ?
Fe1 N3 7_556 2.139(5) ?
Fe1 N1 . 2.213(5) ?
Fe1 N1 7_556 2.213(5) ?
Br1 C2 . 1.840(7) ?
Cl1 C4 . 1.839(7) ?
N1 C5 . 1.322(8) ?
N1 C1 . 1.352(8) ?
N2 C6 . 1.128(9) ?
N3 C7 . 1.121(8) ?
N4 C8 5_565 1.134(12) ?
N4 N4 5_565 1.134(12) ?
C1 C2 . 1.399(9) ?
C1 H1 . 0.93 ?
C5 C4 . 1.389(9) ?
C5 H5 . 0.93 ?
C4 C3 . 1.380(10) ?
C2 C3 . 1.352(10) ?
C3 H3 . 0.93 ?
