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#$Date: 2022-05-07 02:58:40 +0300 (Sat, 07 May 2022) $
#$Revision: 275162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/37/7013767.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_7013767
loop_
_publ_author_name
'Nakano, Keisaku'
'Suemura, Naohiko'
'Kawata, Satoshi'
'Fuyuhiro, Akira'
'Yagi, Takashi'
'Nasu, Saburo'
'Morimoto, Syotaro'
'Kaizaki, Sumio'
_publ_section_title
;
 Magnetic behavior and Mössbauer spectra of spin-crossover pyrazolate
 bridged dinuclear diiron(II) complexes: X-ray structures of high-spin
 and low-spin [{Fe(NCBH₃)(py)}₂(μ-bpypz)₂]
;
_journal_coden_ASTM              DTARAF
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              982
_journal_page_last               988
_journal_paper_doi               10.1039/b314211f
_journal_year                    2004
_chemical_formula_moiety         'C38 H34 B2 Fe2 N12 '
_chemical_formula_sum            'C38 H34 B2 Fe2 N12'
_chemical_formula_weight         792.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2003-01-28
_audit_creation_method           'by CrystalStructure v3.10'
_cell_angle_alpha                90
_cell_angle_beta                 98.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4293(8)
_cell_length_b                   9.3858(4)
_cell_length_c                   15.2459(7)
_cell_measurement_reflns_used    12292
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.6
_cell_volume                     1902.72(16)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8384
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4366
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                0
_reflns_number_total             4366
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b314211f.txt
_cod_data_source_block           '[Fe2(bpypz)2(NCBH3)2(py)2](296K)'
_cod_original_cell_volume        1902.7(2)
_cod_original_formula_sum        'C38 H34 B2 Fe2 N12 '
_cod_database_code               7013767
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.11889(3) 0.09275(4) 0.94161(3) 0.0474(2) Uani 1.00 1 d . . .
N1 N 0.1093(2) 0.3174(3) 0.8884(2) 0.0547(7) Uani 1.00 1 d . . .
N2 N -0.0240(2) 0.1650(3) 0.9626(2) 0.0474(6) Uani 1.00 1 d . . .
N3 N -0.1004(2) 0.1050(3) 0.9989(2) 0.0469(6) Uani 1.00 1 d . . .
N4 N -0.2664(2) 0.0219(3) 1.0608(2) 0.0509(7) Uani 1.00 1 d . . .
N5 N 0.0816(2) 0.0233(3) 0.8067(2) 0.0629(8) Uani 1.00 1 d . . .
N6 N 0.1903(2) 0.1838(3) 1.0700(2) 0.0495(6) Uani 1.00 1 d . . .
C1 C 0.1780(3) 0.3915(4) 0.8522(2) 0.066(1) Uani 1.00 1 d . . .
C2 C 0.1629(4) 0.5290(4) 0.8221(3) 0.072(1) Uani 1.00 1 d . . .
C3 C 0.0736(4) 0.5922(5) 0.8272(3) 0.077(1) Uani 1.00 1 d . . .
C4 C 0.0008(4) 0.5184(4) 0.8631(3) 0.065(1) Uani 1.00 1 d . . .
C5 C 0.0199(3) 0.3813(3) 0.8938(2) 0.0502(8) Uani 1.00 1 d . . .
C6 C -0.0526(2) 0.2972(3) 0.9346(2) 0.0455(7) Uani 1.00 1 d . . .
C7 C -0.1488(3) 0.3236(4) 0.9535(2) 0.0530(9) Uani 1.00 1 d . . .
C8 C -0.1765(2) 0.1997(3) 0.9937(2) 0.0466(8) Uani 1.00 1 d . . .
C9 C -0.2667(2) 0.1570(4) 1.0298(2) 0.0486(8) Uani 1.00 1 d . . .
C10 C -0.3475(3) 0.2465(4) 1.0334(3) 0.067(1) Uani 1.00 1 d . . .
C11 C -0.4296(3) 0.1987(6) 1.0676(3) 0.083(1) Uani 1.00 1 d . . .
C12 C -0.4301(3) 0.0628(5) 1.0983(3) 0.077(1) Uani 1.00 1 d . . .
C13 C -0.3480(3) -0.0222(5) 1.0941(2) 0.065(1) Uani 1.00 1 d . . .
C14 C 0.0623(3) -0.0242(3) 0.7378(3) 0.0547(8) Uani 1.00 1 d . . .
C15 C 0.2714(3) 0.2674(4) 1.0788(3) 0.064(1) Uani 1.00 1 d . . .
C16 C 0.3154(3) 0.3214(5) 1.1586(3) 0.081(1) Uani 1.00 1 d . . .
C17 C 0.2738(4) 0.2900(5) 1.2326(3) 0.086(1) Uani 1.00 1 d . . .
C18 C 0.1905(4) 0.2056(4) 1.2258(3) 0.076(1) Uani 1.00 1 d . . .
C19 C 0.1516(3) 0.1548(4) 1.1442(2) 0.0584(9) Uani 1.00 1 d . . .
B1 B 0.0352(4) -0.0945(6) 0.6433(3) 0.069(1) Uani 1.00 1 d . . .
H1 H 0.241(3) 0.345(4) 0.851(2) 0.08(1) Uiso 1.00 1 c . . .
H2 H 0.220(3) 0.568(4) 0.799(2) 0.07(1) Uiso 1.00 1 c . . .
H3 H 0.059(3) 0.685(4) 0.807(2) 0.09(1) Uiso 1.00 1 c . . .
H4 H -0.056(2) 0.550(3) 0.864(2) 0.05(1) Uiso 1.00 1 c . . .
H5 H -0.188(2) 0.400(3) 0.943(2) 0.053(9) Uiso 1.00 1 c . . .
H6 H -0.346(2) 0.333(4) 1.010(2) 0.06(1) Uiso 1.00 1 c . . .
H7 H -0.482(3) 0.253(4) 1.070(2) 0.08(1) Uiso 1.00 1 c . . .
H8 H -0.480(3) 0.028(4) 1.122(2) 0.07(1) Uiso 1.00 1 c . . .
H9 H -0.348(2) -0.124(4) 1.114(2) 0.07(1) Uiso 1.00 1 c . . .
H10 H 0.031(3) -0.201(5) 0.649(3) 0.12(2) Uiso 1.00 1 c . . .
H11 H -0.027(3) -0.053(5) 0.609(3) 0.13(2) Uiso 1.00 1 c . . .
H12 H 0.086(3) -0.078(4) 0.595(2) 0.10(1) Uiso 1.00 1 c . . .
H13 H 0.297(2) 0.292(3) 1.020(2) 0.06(1) Uiso 1.00 1 c . . .
H14 H 0.374(3) 0.380(4) 1.154(2) 0.10(1) Uiso 1.00 1 c . . .
H15 H 0.299(3) 0.322(4) 1.282(3) 0.09(1) Uiso 1.00 1 c . . .
H16 H 0.155(3) 0.185(4) 1.274(2) 0.08(1) Uiso 1.00 1 c . . .
H17 H 0.095(2) 0.099(3) 1.137(2) 0.053(9) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T22:10:00+03:00
'Updated bibliographic information.'
2 'Vaitkus, Antanas' 2022-05-07T02:55:00+03:00
;
 Replaced the '&#x00A5;' sequences with backslash symbols ('\')
 in multiple data values.
;
