#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:09:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180126 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/24/7102421.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_7102421
loop_
_publ_author_name
'Leita, Ben A'
'Moubaraki, Boujemaa'
'Murray, Keith S'
'Smith, Jonathan P'
'Cashion, John D'
_publ_section_title
;
 Structure and magnetism of a new pyrazolate bridged iron(II) spin
 crossover complex displaying a single HS-HS to LS-LS transition.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              156
_journal_page_last               157
_journal_paper_doi               10.1039/b311818e
_journal_year                    2004
_chemical_formula_sum            'C34 H26 Fe2 N14 O2 Se2'
_chemical_formula_weight         932.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_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                   10.7857(2)
_cell_length_b                   17.2422(4)
_cell_length_c                   20.1713(5)
_cell_measurement_temperature    123(2)
_cell_volume                     3751.24(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38404
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular plates'
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.870
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0687
_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)+(0.1273P)²+7.8607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                3110
_reflns_number_total             4635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311818e.txt
_cod_data_source_block           pbca_123K_Original
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7102421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se1 Se 0.36972(8) 0.23043(5) 0.30291(4) 0.0510(3) Uani 1 1 d .
Fe1 Fe 0.61237(7) 0.04374(4) 0.43071(4) 0.0140(2) Uani 1 1 d .
O1 O 0.5797(6) 0.1401(4) 0.2075(3) 0.0582(17) Uani 1 1 d .
N1 N 0.4900(4) 0.1087(3) 0.3841(2) 0.0208(10) Uani 1 1 d .
N2 N 0.5665(4) 0.0766(2) 0.5212(2) 0.0140(9) Uani 1 1 d .
N3 N 0.5007(4) 0.0469(2) 0.5726(2) 0.0144(9) Uani 1 1 d .
N4 N 0.7160(4) 0.1404(3) 0.4369(2) 0.0171(10) Uani 1 1 d .
N5 N 0.6934(4) 0.0103(3) 0.3477(2) 0.0210(10) Uani 1 1 d .
N6 N 0.6737(5) 0.0185(3) 0.2827(3) 0.0318(13) Uani 1 1 d .
H6A H 0.6157 0.0481 0.2655 0.038 Uiso 1 1 calc R
N7 N 0.7504(4) -0.0217(3) 0.4679(2) 0.0176(10) Uani 1 1 d .
C1 C 0.4413(6) 0.1548(4) 0.3536(3) 0.0300(15) Uani 1 1 d .
C2 C 0.6344(5) 0.1362(3) 0.5445(3) 0.0158(11) Uani 1 1 d .
C3 C 0.6143(5) 0.1458(3) 0.6127(3) 0.0200(12) Uani 1 1 d .
H3 H 0.6506 0.1826 0.6419 0.024 Uiso 1 1 calc R
C4 C 0.5294(5) 0.0888(3) 0.6269(3) 0.0186(11) Uani 1 1 d .
H4 H 0.4952 0.0801 0.6696 0.022 Uiso 1 1 calc R
C5 C 0.7128(5) 0.1755(3) 0.4966(3) 0.0169(11) Uani 1 1 d .
C6 C 0.7753(5) 0.2444(3) 0.5088(3) 0.0201(12) Uani 1 1 d .
H6 H 0.7729 0.2677 0.5515 0.024 Uiso 1 1 calc R
C7 C 0.8413(6) 0.2784(3) 0.4576(3) 0.0233(13) Uani 1 1 d .
H7 H 0.8856 0.3252 0.4648 0.028 Uiso 1 1 calc R
C8 C 0.8420(6) 0.2436(4) 0.3961(3) 0.0252(13) Uani 1 1 d .
H8 H 0.8846 0.2672 0.3602 0.030 Uiso 1 1 calc R
C9 C 0.7800(5) 0.1737(3) 0.3870(3) 0.0227(13) Uani 1 1 d .
H9 H 0.7827 0.1491 0.3449 0.027 Uiso 1 1 calc R
C10 C 0.7540(8) -0.0245(5) 0.2468(4) 0.050(2) Uani 1 1 d .
H10 H 0.7583 -0.0271 0.1998 0.060 Uiso 1 1 calc R
C11 C 0.8287(8) -0.0639(5) 0.2910(4) 0.049(2) Uani 1 1 d .
H11 H 0.8935 -0.0994 0.2812 0.059 Uiso 1 1 calc R
C12 C 0.7873(6) -0.0397(4) 0.3537(3) 0.0290(14) Uani 1 1 d .
C13 C 0.8243(6) -0.0563(4) 0.4214(3) 0.0247(13) Uani 1 1 d .
C14 C 0.9269(6) -0.1010(4) 0.4390(3) 0.0307(15) Uani 1 1 d .
H14 H 0.9770 -0.1244 0.4058 0.037 Uiso 1 1 calc R
C15 C 0.9547(6) -0.1107(4) 0.5049(4) 0.0323(15) Uani 1 1 d .
H15 H 1.0252 -0.1401 0.5177 0.039 Uiso 1 1 calc R
C16 C 0.8798(6) -0.0774(4) 0.5524(3) 0.0284(14) Uani 1 1 d .
H16 H 0.8973 -0.0843 0.5981 0.034 Uiso 1 1 calc R
C17 C 0.7781(5) -0.0335(3) 0.5322(3) 0.0215(12) Uani 1 1 d .
H17 H 0.7262 -0.0111 0.5651 0.026 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 '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
N1 Fe1 N2 96.30(18) . .
N1 Fe1 N5 93.3(2) . .
N2 Fe1 N5 168.2(2) . .
N1 Fe1 N3 91.13(19) . 5_656
N2 Fe1 N3 95.93(18) . 5_656
N5 Fe1 N3 90.77(19) . 5_656
N1 Fe1 N4 86.01(19) . .
N2 Fe1 N4 81.04(19) . .
N5 Fe1 N4 92.8(2) . .
N3 Fe1 N4 175.56(18) 5_656 .
N1 Fe1 N7 172.80(19) . .
N2 Fe1 N7 90.10(18) . .
N5 Fe1 N7 80.0(2) . .
N3 Fe1 N7 91.48(18) 5_656 .
N4 Fe1 N7 91.75(18) . .
C1 N1 Fe1 165.4(5) . .
C2 N2 N3 107.8(4) . .
C2 N2 Fe1 113.9(4) . .
N3 N2 Fe1 136.8(3) . .
C4 N3 N2 107.3(4) . .
C4 N3 Fe1 126.2(4) . 5_656
N2 N3 Fe1 126.4(3) . 5_656
C5 N4 C9 119.2(5) . .
C5 N4 Fe1 114.4(4) . .
C9 N4 Fe1 126.3(4) . .
N6 N5 C12 106.2(5) . .
N6 N5 Fe1 137.0(4) . .
C12 N5 Fe1 116.5(4) . .
N5 N6 C10 111.5(6) . .
C17 N7 C13 117.8(5) . .
C17 N7 Fe1 127.4(4) . .
C13 N7 Fe1 114.8(4) . .
N1 C1 Se1 177.4(6) . .
N2 C2 C3 110.4(5) . .
N2 C2 C5 116.1(5) . .
C3 C2 C5 133.5(5) . .
C4 C3 C2 102.9(5) . .
N3 C4 C3 111.5(5) . .
N4 C5 C6 122.0(5) . .
N4 C5 C2 113.6(5) . .
C6 C5 C2 124.3(5) . .
C7 C6 C5 118.6(5) . .
C8 C7 C6 119.4(5) . .
C7 C8 C9 119.6(6) . .
N4 C9 C8 121.1(6) . .
N6 C10 C11 107.3(6) . .
C10 C11 C12 104.5(6) . .
N5 C12 C11 110.5(6) . .
N5 C12 C13 115.0(5) . .
C11 C12 C13 134.5(6) . .
N7 C13 C14 121.9(6) . .
N7 C13 C12 113.5(5) . .
C14 C13 C12 124.6(6) . .
C15 C14 C13 119.2(6) . .
C14 C15 C16 119.6(6) . .
C15 C16 C17 119.0(6) . .
N7 C17 C16 122.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C1 1.828(7) .
Fe1 N1 1.970(5) .
Fe1 N2 1.974(4) .
Fe1 N5 1.976(5) .
Fe1 N3 1.984(5) 5_656
Fe1 N4 2.011(5) .
Fe1 N7 2.014(5) .
N1 C1 1.134(8) .
N2 C2 1.347(7) .
N2 N3 1.357(6) .
N3 C4 1.348(7) .
N3 Fe1 1.984(4) 5_656
N4 C5 1.348(7) .
N4 C9 1.349(7) .
N5 N6 1.334(7) .
N5 C12 1.335(8) .
N6 C10 1.350(8) .
N7 C17 1.346(7) .
N7 C13 1.369(8) .
C2 C3 1.402(8) .
C2 C5 1.452(8) .
C3 C4 1.372(8) .
C5 C6 1.388(8) .
C6 C7 1.384(9) .
C7 C8 1.378(9) .
C8 C9 1.390(8) .
C10 C11 1.380(11) .
C11 C12 1.405(9) .
C12 C13 1.451(9) .
C13 C14 1.394(9) .
C14 C15 1.372(9) .
C15 C16 1.377(9) .
C16 C17 1.394(8) .
