#------------------------------------------------------------------------------
#$Date: 2021-04-30 00:35:37 +0300 (Fri, 30 Apr 2021) $
#$Revision: 264702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518640.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_4518640
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_sum            'C15 H6 Ag3 Br4 Fe N7'
_chemical_formula_weight         983.37
_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                 100.331(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4670(14)
_cell_length_b                   13.3156(15)
_cell_length_c                   13.6789(15)
_cell_measurement_reflns_used    3837
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.5398
_cell_measurement_theta_min      2.2573
_cell_volume                     2234.0(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8328
_diffrn_reflns_theta_full        31.26
_diffrn_reflns_theta_max         31.26
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.400
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+6.8040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                2963
_reflns_number_total             3378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Fe_35Br_Ag_90K.cif
_cod_data_source_block           200707Fe_35Brpy_Ag_90K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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               4518640
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
Fe Fe1 0.75 0.75 0.5 0.00656(11) Uani d . P S 1 . .
Ag Ag1 0.5 0.82569(3) 0.75 0.01429(8) Uani d T P S 1 . .
Ag Ag2 0.91371(2) 0.56389(2) 0.82000(2) 0.01785(7) Uani d . . . 1 . .
Br Br1 0.32452(3) 0.61484(3) 0.31549(2) 0.01697(8) Uani d . . . 1 . .
Br Br2 0.67506(3) 0.33575(2) 0.40520(3) 0.01965(8) Uani d . . . 1 . .
C C1 0.5403(2) 0.6571(2) 0.4130(2) 0.0113(6) Uani d . . . 1 . .
H H1 0.513684 0.72382 0.414979 0.014 Uiso calc U . R 1 . .
C C2 0.4692(2) 0.5814(2) 0.3724(2) 0.0119(6) Uani d . . . 1 . .
C C3 0.5052(2) 0.4825(2) 0.3704(2) 0.0123(6) Uani d . . . 1 . .
H H3 0.457428 0.429501 0.344553 0.015 Uiso calc U . R 1 . .
C C4 0.6148(3) 0.4655(2) 0.4083(2) 0.0113(5) Uani d . . . 1 . .
C C5 0.6825(2) 0.5436(2) 0.4471(2) 0.0107(5) Uani d . . . 1 . .
H H5 0.757008 0.529891 0.472746 0.013 Uiso calc U . R 1 . .
C C6 0.5987(3) 0.8131(2) 0.6451(2) 0.0142(6) Uani d . . . 1 . .
C C7 0.8481(3) 0.6238(3) 0.6840(2) 0.0148(6) Uani d . . . 1 . .
C C8 0.9796(3) 0.5154(2) 0.9621(2) 0.0211(7) Uani d . P . 0.5 . .
N N1 0.6461(2) 0.63815(19) 0.44958(18) 0.0095(5) Uani d . . . 1 . .
N N2 0.6513(2) 0.7955(2) 0.58631(19) 0.0111(5) Uani d . . . 1 . .
N N3 0.8164(2) 0.6661(2) 0.61097(19) 0.0106(5) Uani d . . . 1 . .
N N4 0.9796(3) 0.5154(2) 0.9621(2) 0.0211(7) Uani d . P . 0.5 . .
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'
Ag Ag -0.8971 1.1015 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Fe1 N3 7_666 . 180.00(17) ?
N3 Fe1 N2 7_666 . 93.90(11) ?
N3 Fe1 N2 . . 86.10(11) ?
N3 Fe1 N2 7_666 7_666 86.10(11) ?
N3 Fe1 N2 . 7_666 93.90(11) ?
N2 Fe1 N2 . 7_666 180.0 ?
N3 Fe1 N1 7_666 . 90.01(10) ?
N3 Fe1 N1 . . 89.99(10) ?
N2 Fe1 N1 . . 89.99(10) ?
N2 Fe1 N1 7_666 . 90.01(10) ?
N3 Fe1 N1 7_666 7_666 89.99(10) ?
N3 Fe1 N1 . 7_666 90.01(10) ?
N2 Fe1 N1 . 7_666 90.01(10) ?
N2 Fe1 N1 7_666 7_666 89.99(10) ?
N1 Fe1 N1 . 7_666 180.0 ?
C6 Ag1 C6 2_656 . 170.68(18) ?
C7 Ag2 C8 . . 175.18(14) ?
C7 Ag2 Ag2 . 2_756 69.60(9) ?
C8 Ag2 Ag2 . 2_756 111.97(10) ?
N1 C1 C2 . . 121.5(3) ?
N1 C1 H1 . . 119.2 ?
C2 C1 H1 . . 119.2 ?
C1 C2 C3 . . 120.6(3) ?
C1 C2 Br1 . . 119.2(2) ?
C3 C2 Br1 . . 120.2(2) ?
C4 C3 C2 . . 116.4(3) ?
C4 C3 H3 . . 121.8 ?
C2 C3 H3 . . 121.8 ?
C5 C4 C3 . . 120.7(3) ?
C5 C4 Br2 . . 118.6(2) ?
C3 C4 Br2 . . 120.6(2) ?
N1 C5 C4 . . 122.0(3) ?
N1 C5 H5 . . 119.0 ?
C4 C5 H5 . . 119.0 ?
N2 C6 Ag1 . . 172.8(3) ?
N3 C7 Ag2 . . 173.3(3) ?
C8 C8 Ag2 5_767 . 175.5(5) ?
C5 N1 C1 . . 118.7(3) ?
C5 N1 Fe1 . . 120.2(2) ?
C1 N1 Fe1 . . 121.0(2) ?
C6 N2 Fe1 . . 171.6(3) ?
C7 N3 Fe1 . . 171.1(3) ?
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
Fe1 N3 7_666 1.946(3) ?
Fe1 N3 . 1.946(3) ?
Fe1 N2 . 1.948(3) ?
Fe1 N2 7_666 1.948(3) ?
Fe1 N1 . 2.013(3) ?
Fe1 N1 7_666 2.013(3) ?
Ag1 C6 2_656 2.058(3) ?
Ag1 C6 . 2.058(3) ?
Ag2 C7 . 2.054(3) ?
Ag2 C8 . 2.073(3) ?
Ag2 Ag2 2_756 3.1264(6) ?
Br1 C2 . 1.886(3) ?
Br2 C4 . 1.887(3) ?
C1 N1 . 1.348(4) ?
C1 C2 . 1.391(4) ?
C1 H1 . 0.95 ?
C2 C3 . 1.393(4) ?
C3 C4 . 1.390(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.384(4) ?
C5 N1 . 1.340(4) ?
C5 H5 . 0.95 ?
C6 N2 . 1.149(4) ?
C7 N3 . 1.153(4) ?
C8 C8 5_767 1.146(6) ?
