#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180128 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/26/7102688.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_7102688
loop_
_publ_author_name
'Thompson, Amber L'
'Goeta, Andres E'
'Real, Jose A'
'Galet, Ana'
'Carmen Munoz, M'
_publ_section_title
;
 Thermal and light induced polymorphism in iron(II) spin crossover
 compounds.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1390
_journal_page_last               1391
_journal_paper_doi               10.1039/b403179b
_journal_year                    2004
_chemical_formula_moiety         'C22 H24 B2 Fe N10'
_chemical_formula_sum            'C22 H24 B2 Fe N10'
_chemical_formula_weight         505.98
_chemical_melting_point          ?
_chemical_name_common
'2,2'-Bipyridine-bis(di(hydro)bis(1-pyrazolyl)borate iron(ii)'
_chemical_name_systematic
;
2,2'-Bipyridine-bis[di(hydro)bis(1-pyrazolyl)borate
iron(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.858(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2215(15)
_cell_length_b                   15.0254(15)
_cell_length_c                   11.0397(11)
_cell_measurement_reflns_used    2265
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      49.588
_cell_measurement_theta_min      4.699
_cell_volume                     2441.5(4)
_computing_cell_refinement       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_collection       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_reduction        'SMART-NT V6.1 (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8856
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.8810
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            clear_intense_red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0521
_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)+(0.0075P)²+1.8569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                2240
_reflns_number_total             3510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403179b.txt
_cod_data_source_block           bipy1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7102688
loop_
_symmetry_equiv_pos_as_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_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
Fe1 Fe 0.5000 0.27028(3) 0.7500 0.02770(13) Uani 1 2 d S
B1 B 0.47976(19) 0.20490(19) 1.0411(3) 0.0390(6) Uani 1 1 d .
H1B H 0.5163(15) 0.2715(15) 1.083(2) 0.043(6) Uiso 1 1 d .
H2B H 0.4636(15) 0.1671(14) 1.115(2) 0.043(6) Uiso 1 1 d .
N1 N 0.56190(12) 0.38795(11) 0.87514(17) 0.0323(4) Uani 1 1 d .
N2 N 0.56762(12) 0.17076(11) 0.90076(17) 0.0327(4) Uani 1 1 d .
N3 N 0.38559(12) 0.26584(12) 0.80473(16) 0.0326(4) Uani 1 1 d .
N4 N 0.54359(12) 0.14714(12) 1.00161(17) 0.0343(4) Uani 1 1 d .
N5 N 0.38910(12) 0.22306(12) 0.91630(16) 0.0334(4) Uani 1 1 d .
C1 C 0.62264(16) 0.38336(17) 1.0029(2) 0.0402(6) Uani 1 1 d .
H1 H 0.6415(15) 0.3246(15) 1.039(2) 0.037(6) Uiso 1 1 d .
C2 C 0.65707(18) 0.4580(2) 1.0812(3) 0.0509(7) Uani 1 1 d .
H2 H 0.6982(18) 0.4531(16) 1.171(3) 0.055(8) Uiso 1 1 d .
C3 C 0.6294(2) 0.5398(2) 1.0258(3) 0.0591(8) Uani 1 1 d .
H3 H 0.6499(18) 0.5897(19) 1.072(3) 0.066(8) Uiso 1 1 d .
C4 C 0.56755(19) 0.54606(18) 0.8937(3) 0.0523(7) Uani 1 1 d .
H4 H 0.5464(17) 0.6003(17) 0.851(2) 0.055(8) Uiso 1 1 d .
C5 C 0.53416(14) 0.46875(14) 0.8209(2) 0.0340(5) Uani 1 1 d .
C6 C 0.62446(17) 0.10733(15) 0.8974(3) 0.0403(6) Uani 1 1 d .
H6 H 0.6488(15) 0.1105(14) 0.831(2) 0.034(6) Uiso 1 1 d .
C7 C 0.63870(18) 0.04418(16) 0.9948(3) 0.0492(7) Uani 1 1 d .
H7 H 0.6766(18) -0.0059(18) 1.011(2) 0.065(8) Uiso 1 1 d .
C8 C 0.58652(17) 0.07137(16) 1.0576(3) 0.0444(6) Uani 1 1 d .
H8 H 0.5771(17) 0.0494(16) 1.129(2) 0.051(7) Uiso 1 1 d .
C9 C 0.29700(15) 0.28106(16) 0.7296(2) 0.0363(5) Uani 1 1 d .
H9 H 0.2823(14) 0.3070(13) 0.652(2) 0.026(6) Uiso 1 1 d .
C10 C 0.24350(17) 0.24977(16) 0.7901(2) 0.0415(6) Uani 1 1 d .
H10 H 0.1798(18) 0.2529(15) 0.761(2) 0.054(8) Uiso 1 1 d .
C11 C 0.30475(17) 0.21297(16) 0.9082(2) 0.0402(6) Uani 1 1 d .
H11 H 0.2929(16) 0.1847(16) 0.977(2) 0.049(7) Uiso 1 1 d .
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
N2 Fe1 N2 92.48(9) 2_656 .
N2 Fe1 N3 88.66(6) 2_656 .
N2 Fe1 N3 88.91(7) . .
N2 Fe1 N3 88.91(7) 2_656 2_656
N2 Fe1 N3 88.66(6) . 2_656
N3 Fe1 N3 176.49(9) . 2_656
N2 Fe1 N1 170.22(7) 2_656 .
N2 Fe1 N1 97.01(7) . .
N3 Fe1 N1 93.86(6) . .
N3 Fe1 N1 88.95(6) 2_656 .
N2 Fe1 N1 97.01(6) 2_656 2_656
N2 Fe1 N1 170.22(7) . 2_656
N3 Fe1 N1 88.95(6) . 2_656
N3 Fe1 N1 93.86(6) 2_656 2_656
N1 Fe1 N1 73.62(9) . 2_656
N4 B1 N5 110.06(18) . .
N4 B1 H1B 108.0(11) . .
N5 B1 H1B 109.8(11) . .
N4 B1 H2B 108.2(11) . .
N5 B1 H2B 108.1(12) . .
H1B B1 H2B 112.7(15) . .
C1 N1 C5 118.39(19) . .
C1 N1 Fe1 123.84(15) . .
C5 N1 Fe1 117.71(14) . .
C6 N2 N4 105.81(18) . .
C6 N2 Fe1 127.17(15) . .
N4 N2 Fe1 125.34(13) . .
C9 N3 N5 105.33(18) . .
C9 N3 Fe1 129.66(15) . .
N5 N3 Fe1 123.03(13) . .
C8 N4 N2 108.90(19) . .
C8 N4 B1 128.7(2) . .
N2 N4 B1 122.38(17) . .
C11 N5 N3 109.73(18) . .
C11 N5 B1 126.54(19) . .
N3 N5 B1 122.97(18) . .
N1 C1 C2 122.8(3) . .
N1 C1 H1 116.5(13) . .
C2 C1 H1 120.7(13) . .
C3 C2 C1 118.7(3) . .
C3 C2 H2 120.1(15) . .
C1 C2 H2 121.2(16) . .
C2 C3 C4 119.5(2) . .
C2 C3 H3 121.9(18) . .
C4 C3 H3 118.6(18) . .
C3 C4 C5 119.2(3) . .
C3 C4 H4 122.7(16) . .
C5 C4 H4 118.1(16) . .
N1 C5 C4 121.5(2) . .
N1 C5 C5 115.46(12) . 2_656
C4 C5 C5 123.08(16) . 2_656
N2 C6 C7 111.1(2) . .
N2 C6 H6 119.4(13) . .
C7 C6 H6 129.5(13) . .
C8 C7 C6 104.7(2) . .
C8 C7 H7 130.0(16) . .
C6 C7 H7 125.3(16) . .
N4 C8 C7 109.4(2) . .
N4 C8 H8 117.2(15) . .
C7 C8 H8 133.3(15) . .
N3 C9 C10 111.8(2) . .
N3 C9 H9 117.3(14) . .
C10 C9 H9 130.9(14) . .
C11 C10 C9 104.1(2) . .
C11 C10 H10 126.1(14) . .
C9 C10 H10 129.7(14) . .
N5 C11 C10 109.0(2) . .
N5 C11 H11 122.4(15) . .
C10 C11 H11 128.5(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.1621(17) 2_656
Fe1 N2 2.1621(17) .
Fe1 N3 2.1811(17) .
Fe1 N3 2.1811(17) 2_656
Fe1 N1 2.2083(17) .
Fe1 N1 2.2083(17) 2_656
B1 N4 1.548(3) .
B1 N5 1.560(3) .
B1 H1B 1.16(2) .
B1 H2B 1.11(2) .
N1 C1 1.341(3) .
N1 C5 1.345(3) .
N2 C6 1.337(3) .
N2 N4 1.372(2) .
N3 C9 1.343(3) .
N3 N5 1.369(2) .
N4 C8 1.342(3) .
N5 C11 1.342(3) .
C1 C2 1.383(3) .
C1 H1 0.96(2) .
C2 C3 1.362(4) .
C2 H2 0.94(2) .
C3 C4 1.382(4) .
C3 H3 0.89(3) .
C4 C5 1.387(3) .
C4 H4 0.93(2) .
C5 C5 1.490(4) 2_656
C6 C7 1.379(3) .
C6 H6 0.97(2) .
C7 C8 1.363(4) .
C7 H7 0.94(3) .
C8 H8 0.92(2) .
C9 C10 1.381(3) .
C9 H9 0.881(19) .
C10 C11 1.380(3) .
C10 H10 0.95(3) .
C11 H11 0.95(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Fe1 N1 C1 -165.0(3) 2_656 .
N2 Fe1 N1 C1 0.90(18) . .
N3 Fe1 N1 C1 90.27(18) . .
N3 Fe1 N1 C1 -87.63(18) 2_656 .
N1 Fe1 N1 C1 178.0(2) 2_656 .
N2 Fe1 N1 C5 17.6(5) 2_656 .
N2 Fe1 N1 C5 -176.48(16) . .
N3 Fe1 N1 C5 -87.10(16) . .
N3 Fe1 N1 C5 94.99(16) 2_656 .
N1 Fe1 N1 C5 0.66(11) 2_656 .
N2 Fe1 N2 C6 59.19(18) 2_656 .
N3 Fe1 N2 C6 147.81(19) . .
N3 Fe1 N2 C6 -29.66(19) 2_656 .
N1 Fe1 N2 C6 -118.44(19) . .
N1 Fe1 N2 C6 -134.8(4) 2_656 .
N2 Fe1 N2 N4 -103.88(17) 2_656 .
N3 Fe1 N2 N4 -15.26(16) . .
N3 Fe1 N2 N4 167.27(16) 2_656 .
N1 Fe1 N2 N4 78.49(16) . .
N1 Fe1 N2 N4 62.1(5) 2_656 .
N2 Fe1 N3 C9 -58.03(19) 2_656 .
N2 Fe1 N3 C9 -150.54(19) . .
N3 Fe1 N3 C9 -104.28(19) 2_656 .
N1 Fe1 N3 C9 112.51(19) . .
N1 Fe1 N3 C9 39.01(19) 2_656 .
N2 Fe1 N3 N5 103.55(15) 2_656 .
N2 Fe1 N3 N5 11.04(15) . .
N3 Fe1 N3 N5 57.29(15) 2_656 .
N1 Fe1 N3 N5 -85.92(15) . .
N1 Fe1 N3 N5 -159.42(15) 2_656 .
C6 N2 N4 C8 0.6(2) . .
Fe1 N2 N4 C8 166.68(15) . .
C6 N2 N4 B1 178.4(2) . .
Fe1 N2 N4 B1 -15.6(3) . .
N5 B1 N4 C8 -128.3(2) . .
N5 B1 N4 N2 54.4(3) . .
C9 N3 N5 C11 0.0(2) . .
Fe1 N3 N5 C11 -165.42(14) . .
C9 N3 N5 B1 -170.64(19) . .
Fe1 N3 N5 B1 24.0(3) . .
N4 B1 N5 C11 131.3(2) . .
N4 B1 N5 N3 -59.7(3) . .
C5 N1 C1 C2 0.7(3) . .
Fe1 N1 C1 C2 -176.70(19) . .
N1 C1 C2 C3 -1.1(4) . .
C1 C2 C3 C4 0.3(4) . .
C2 C3 C4 C5 0.8(4) . .
C1 N1 C5 C4 0.6(3) . .
Fe1 N1 C5 C4 178.09(18) . .
C1 N1 C5 C5 -179.3(2) . 2_656
Fe1 N1 C5 C5 -1.8(3) . 2_656
C3 C4 C5 N1 -1.3(4) . .
C3 C4 C5 C5 178.5(3) . 2_656
N4 N2 C6 C7 -0.9(3) . .
Fe1 N2 C6 C7 -166.60(16) . .
N2 C6 C7 C8 0.8(3) . .
N2 N4 C8 C7 -0.2(3) . .
B1 N4 C8 C7 -177.7(2) . .
C6 C7 C8 N4 -0.4(3) . .
N5 N3 C9 C10 0.4(2) . .
Fe1 N3 C9 C10 164.41(15) . .
N3 C9 C10 C11 -0.5(3) . .
N3 N5 C11 C10 -0.3(2) . .
B1 N5 C11 C10 169.9(2) . .
C9 C10 C11 N5 0.5(3) . .
