#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/58/2105829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105829
loop_
_publ_author_name
'Rodríguez-Velamazán, José Alberto'
'Cañadillas-Delgado, Laura'
'Castro, Miguel'
'McIntyre, Garry J.'
'Real, José Antonio'
_publ_section_title
;
 Temperature- and pressure-dependent structural study of
 {Fe(pmd)₂[Ag(CN)₂]₂}ₙ spin-crossover compound by neutron
 Laue diffraction
;
_journal_coeditor_code           XK5013
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              436
_journal_page_last               443
_journal_paper_doi               10.1107/S2052520614003023
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C12 H8 Ag2 Fe N8'
_chemical_formula_sum            'C12 H8 Ag2 Fe N8'
_chemical_formula_weight         535.83
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7820(15)
_cell_length_b                   8.2250(15)
_cell_length_c                   13.2980(15)
_cell_measurement_temperature    260(2)
_cell_volume                     1726.2(4)
_computing_cell_refinement       'NEWLAUEGEN (J. Campbell et al, 1998)'
_computing_data_reduction
'ARGONNE-BOXES(C. Wilkinson et al,1988)& LAUENORM (J. W. Campbell et al,1986'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.749
_diffrn_measured_fraction_theta_max 0.749
_diffrn_measurement_device_type  'ILL-VIVALDI Laue single xtal diffractometer'
_diffrn_radiation_source         'ILL neutron source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.90-3.00
_diffrn_reflns_av_R_equivalents  0.2213
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5638
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1002
_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)+(0.0558P)²+4.1743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                885
_reflns_number_total             1069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xk5013sup1.cif
_cod_data_source_block           fepmd11
_cod_depositor_comments
'Adding full bibliography for 2105819--2105831.cif.'
_cod_database_code               2105829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -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
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.6287(3) 0.5402(7) 0.9506(4) 0.0488(12) Uani d . 1 1
C C2 0.5870(3) 0.4695(7) 0.8701(4) 0.0464(13) Uani d . 1 1
C C3 0.5938(3) 0.3241(6) 1.0486(3) 0.0373(11) Uani d . 1 1
C C4 0.5493(3) 0.3207(6) 0.8867(3) 0.0389(11) Uani d . 1 1
C C5 0.3273(2) 0.0757(6) 0.8735(3) 0.0351(10) Uani d . 1 1
C C6 0.3856(2) 0.0790(6) 1.1968(3) 0.0338(10) Uani d . 1 1
Ag Ag1 0.2911(2) 0.0851(6) 1.3053(3) 0.0371(12) Uani d . 1 1
Fe Fe1 0.5000 0.0000 1.0000 0.0236(11) Uani d S 1 2
N N1 0.55311(19) 0.2470(3) 0.9755(2) 0.0312(8) Uani d . 1 1
N N2 0.6316(2) 0.4678(5) 1.0403(3) 0.0448(9) Uani d . 1 1
N N3 0.43573(17) 0.0711(4) 1.1348(2) 0.0371(8) Uani d . 1 1
N N4 0.39087(16) 0.0608(4) 0.9150(2) 0.0361(8) Uani d . 1 1
H H1 0.6601(9) 0.6579(16) 0.9446(9) 0.084(4) Uani d . 1 1
H H2 0.5852(9) 0.5243(16) 0.7971(10) 0.084(4) Uani d . 1 1
H H3 0.5949(7) 0.2650(14) 1.1198(8) 0.069(3) Uani d . 1 1
H H4 0.5152(8) 0.2584(13) 0.8278(9) 0.070(3) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 '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
N2 C1 C2 . . 121.3(5)
N2 C1 H1 . . 116.4(8)
C2 C1 H1 . . 122.2(8)
C4 C2 C1 . . 117.0(5)
C4 C2 H2 . . 120.4(8)
C1 C2 H2 . . 122.5(8)
N1 C3 N2 . . 125.6(4)
N1 C3 H3 . . 116.2(7)
N2 C3 H3 . . 118.2(7)
N1 C4 C2 . . 121.8(4)
N1 C4 H4 . . 116.8(7)
C2 C4 H4 . . 121.4(7)
N4 C5 Ag1 . 7_655 175.1(4)
N3 C6 Ag1 . . 177.2(4)
C6 Ag1 C5 . 7_656 161.5(3)
C6 Ag1 N2 . 4_647 101.8(2)
C5 Ag1 N2 7_656 4_647 93.7(2)
C6 Ag1 Ag1 . 2 109.4(2)
C5 Ag1 Ag1 7_656 2 69.24(19)
N2 Ag1 Ag1 4_647 2 122.86(16)
N4 Fe1 N4 5_657 . 180.0000(10)
N4 Fe1 N3 5_657 5_657 89.84(11)
N4 Fe1 N3 . 5_657 90.16(11)
N4 Fe1 N3 5_657 . 90.16(11)
N4 Fe1 N3 . . 89.84(11)
N3 Fe1 N3 5_657 . 180.0000(10)
N4 Fe1 N1 5_657 . 89.28(12)
N4 Fe1 N1 . . 90.72(12)
N3 Fe1 N1 5_657 . 87.02(12)
N3 Fe1 N1 . . 92.98(12)
N4 Fe1 N1 5_657 5_657 90.72(12)
N4 Fe1 N1 . 5_657 89.28(12)
N3 Fe1 N1 5_657 5_657 92.98(12)
N3 Fe1 N1 . 5_657 87.02(12)
N1 Fe1 N1 . 5_657 180.0
C3 N1 C4 . . 117.0(4)
C3 N1 Fe1 . . 120.8(3)
C4 N1 Fe1 . . 122.0(3)
C3 N2 C1 . . 117.1(4)
C3 N2 Ag1 . 4_657 118.7(3)
C1 N2 Ag1 . 4_657 124.2(3)
C6 N3 Fe1 . . 161.1(3)
C5 N4 Fe1 . . 171.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N2 . 1.335(7)
C1 C2 . 1.384(7)
C1 H1 . 1.091(15)
C2 C4 . 1.379(7)
C2 H2 . 1.071(14)
C3 N1 . 1.326(5)
C3 N2 . 1.328(6)
C3 H3 . 1.065(12)
C4 N1 . 1.328(5)
C4 H4 . 1.080(13)
C5 N4 . 1.152(4)
C5 Ag1 7_655 2.079(5)
C6 N3 . 1.145(5)
C6 Ag1 . 2.075(5)
Ag1 C5 7_656 2.079(5)
Ag1 N2 4_647 2.576(5)
Ag1 Ag1 2 3.006(9)
Fe1 N4 5_657 2.120(3)
Fe1 N4 . 2.120(3)
Fe1 N3 5_657 2.141(3)
Fe1 N3 . 2.141(3)
Fe1 N1 . 2.221(3)
Fe1 N1 5_657 2.221(3)
N2 Ag1 4_657 2.576(5)
