#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/58/2105827.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_2105827
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_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                   15.782(3)
_cell_length_b                   8.229(3)
_cell_length_c                   13.304(3)
_cell_measurement_temperature    250(2)
_cell_volume                     1727.8(8)
_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      250(2)
_diffrn_measured_fraction_theta_full 0.619
_diffrn_measured_fraction_theta_max 0.619
_diffrn_measurement_device_type  'ILL-VIVALDI Laue single xtal diffractometer'
_diffrn_radiation_source         'ILL neutron source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.10-2.50
_diffrn_reflns_av_R_equivalents  0.2417
_diffrn_reflns_av_sigmaI/netI    0.2158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2910
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    2.060
_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         0.588
_refine_diff_density_min         -0.679
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.448
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.448
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.1550
_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)+(0.0160P)²+13.6689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                618
_reflns_number_total             772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xk5013sup1.cif
_cod_data_source_block           fepmd9
_cod_depositor_comments
'Adding full bibliography for 2105819--2105831.cif.'
_cod_database_code               2105827
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 0.6292(9) 0.5383(17) 0.9501(9) 0.055(3) Uani d . 1 1
C C2 0.5870(7) 0.4697(14) 0.8692(9) 0.045(3) Uani d . 1 1
C C3 0.5938(6) 0.3268(13) 1.0481(7) 0.039(3) Uani d . 1 1
C C4 0.5497(7) 0.3208(16) 0.8862(7) 0.046(3) Uani d . 1 1
C C5 0.3275(6) 0.0737(13) 0.8739(6) 0.042(3) Uani d . 1 1
C C6 0.3859(6) 0.0801(13) 1.1955(6) 0.036(2) Uani d . 1 1
Ag Ag1 0.2907(6) 0.0847(14) 1.3034(7) 0.038(3) Uani d . 1 1
Fe Fe1 0.5000 0.0000 1.0000 0.029(3) Uani d S 1 2
N N1 0.5529(5) 0.2465(8) 0.9760(5) 0.0340(18) Uani d . 1 1
N N2 0.6304(6) 0.4701(10) 1.0393(5) 0.047(2) Uani d . 1 1
N N3 0.4354(4) 0.0681(10) 1.1341(5) 0.044(2) Uani d . 1 1
N N4 0.3906(5) 0.0606(10) 0.9141(4) 0.043(2) Uani d . 1 1
H H1 0.6617(19) 0.657(4) 0.9412(19) 0.100(10) Uani d . 1 1
H H2 0.5879(17) 0.522(3) 0.798(2) 0.087(8) Uani d . 1 1
H H3 0.5932(14) 0.263(3) 1.1249(15) 0.065(7) Uani d . 1 1
H H4 0.5128(17) 0.257(2) 0.8273(18) 0.063(7) 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 . . 122.4(12)
N2 C1 H1 . . 117.7(17)
C2 C1 H1 . . 119.9(16)
C4 C2 C1 . . 116.0(11)
C4 C2 H2 . . 121.7(18)
C1 C2 H2 . . 122.1(18)
N2 C3 N1 . . 126.3(8)
N2 C3 H3 . . 119.5(13)
N1 C3 H3 . . 114.1(14)
N1 C4 C2 . . 122.3(11)
N1 C4 H4 . . 115.6(15)
C2 C4 H4 . . 122.1(13)
N4 C5 Ag1 . 7_655 176.7(10)
N3 C6 Ag1 . . 175.3(9)
C6 Ag1 C5 . 7_656 162.6(6)
C6 Ag1 N2 . 4_647 101.7(5)
C5 Ag1 N2 7_656 4_647 92.9(4)
C6 Ag1 Ag1 . 2 109.0(5)
C5 Ag1 Ag1 7_656 2 70.0(5)
N2 Ag1 Ag1 4_647 2 122.0(4)
N3 Fe1 N3 5_657 . 180.000(2)
N3 Fe1 N4 5_657 5_657 90.0(2)
N3 Fe1 N4 . 5_657 90.0(2)
N3 Fe1 N4 5_657 . 90.0(2)
N3 Fe1 N4 . . 90.0(2)
N4 Fe1 N4 5_657 . 180.0000(10)
N3 Fe1 N1 5_657 . 86.6(3)
N3 Fe1 N1 . . 93.4(3)
N4 Fe1 N1 5_657 . 89.2(3)
N4 Fe1 N1 . . 90.8(3)
N3 Fe1 N1 5_657 5_657 93.4(3)
N3 Fe1 N1 . 5_657 86.6(3)
N4 Fe1 N1 5_657 5_657 90.8(3)
N4 Fe1 N1 . 5_657 89.2(3)
N1 Fe1 N1 . 5_657 180.0000(10)
C3 N1 C4 . . 115.7(9)
C3 N1 Fe1 . . 122.2(6)
C4 N1 Fe1 . . 122.0(7)
C1 N2 C3 . . 117.1(9)
C1 N2 Ag1 . 4_657 125.2(8)
C3 N2 Ag1 . 4_657 117.5(6)
C6 N3 Fe1 . . 162.8(8)
C5 N4 Fe1 . . 170.4(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N2 . 1.313(15)
C1 C2 . 1.385(15)
C1 H1 . 1.11(4)
C2 C4 . 1.379(15)
C2 H2 . 1.04(4)
C3 N2 . 1.318(12)
C3 N1 . 1.331(12)
C3 H3 . 1.15(2)
C4 N1 . 1.343(11)
C4 H4 . 1.11(3)
C5 N4 . 1.136(10)
C5 Ag1 7_655 2.089(13)
C6 N3 . 1.136(9)
C6 Ag1 . 2.078(12)
Ag1 C5 7_656 2.089(13)
Ag1 N2 4_647 2.611(12)
Ag1 Ag1 2 3.01(2)
Fe1 N3 5_657 2.129(6)
Fe1 N3 . 2.129(6)
Fe1 N4 5_657 2.130(7)
Fe1 N4 . 2.130(7)
Fe1 N1 . 2.217(7)
Fe1 N1 5_657 2.217(7)
N2 Ag1 4_657 2.611(12)
