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#$Date: 2020-08-06 16:55:18 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704692.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_7704692
loop_
_publ_author_name
'Książek, Maria'
'Weselski, Marek'
'Dreczko, Agnieszka'
'Maliuzhenko, Vladyslav'
'Kaźmierczak, Marcin'
'Tołoczko, Aleksandra'
'Kusz, Joachim'
'Bronisz, Robert'
_publ_section_title
;
 Two ways of spin crossover in an iron(ii) coordination polymer associated
 with conformational changes of a bridging ligand.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9811
_journal_page_last               9819
_journal_paper_doi               10.1039/d0dt01696a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H20 N6'
_chemical_formula_sum            'C12 H20 N6'
_chemical_formula_weight         248.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-16 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.881(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9659(12)
_cell_length_b                   10.0866(13)
_cell_length_c                   8.5204(19)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    290(1)
_cell_measurement_theta_max      34.6673
_cell_measurement_theta_min      3.4383
_cell_volume                     684.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      290(1)
_diffrn_detector_area_resol_mean 16.0328
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Xcalibur diffractometer (Oxford Diffraction) with Sapphire3 detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5415
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.995
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1266P)²+0.3660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1148
_reflns_number_total             1399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01696a2.cif
_cod_data_source_block           rb16_ligand_a7
_cod_depositor_comments
'Adding full bibliography for 7704692--7704699.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704692
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6655(3) 0.2992(2) 0.1870(3) 0.0642(8) Uani 1 1 d . . . . .
N2 N 0.6662(4) 0.4322(3) 0.1855(4) 0.0775(9) Uani 1 1 d . . . . .
N3 N 0.8030(4) 0.4697(3) 0.1138(4) 0.0730(9) Uani 1 1 d . . . . .
C1 C 0.8300(4) 0.1049(3) 0.0979(4) 0.0661(9) Uani 1 1 d . . . . .
H1A H 0.734832 0.065116 0.041772 0.079 Uiso 1 1 calc R U . . .
H1B H 0.838241 0.065000 0.201409 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9880(4) 0.0737(3) 0.0115(4) 0.0617(8) Uani 1 1 d . . . . .
H2A H 1.084222 0.109166 0.070324 0.074 Uiso 1 1 calc R U . . .
H2B H 0.982622 0.116982 -0.090209 0.074 Uiso 1 1 calc R U . . .
C4 C 0.8836(4) 0.3595(3) 0.0696(4) 0.0621(8) Uani 1 1 d . . . . .
H4 H 0.983171 0.358569 0.015654 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7990(4) 0.2491(3) 0.1150(3) 0.0563(8) Uani 1 1 d . . . . .
C6A C 0.536(4) 0.249(3) 0.287(3) 0.066(5) Uani 0.32(3) 1 d . . P A 1
H6A1 H 0.532928 0.301245 0.382872 0.080 Uiso 0.32(3) 1 calc R U P A 1
H6A2 H 0.559636 0.157713 0.316038 0.080 Uiso 0.32(3) 1 calc R U P A 1
C7A C 0.371(3) 0.257(3) 0.201(3) 0.085(7) Uani 0.32(3) 1 d . . P A 1
H7A1 H 0.343553 0.348586 0.181964 0.127 Uiso 0.32(3) 1 calc R U P A 1
H7A2 H 0.286246 0.217258 0.262756 0.127 Uiso 0.32(3) 1 calc R U P A 1
H7A3 H 0.377849 0.211337 0.102850 0.127 Uiso 0.32(3) 1 calc R U P A 1
C6B C 0.526(2) 0.2156(14) 0.2454(19) 0.074(3) Uani 0.68(3) 1 d . . P A 2
H6B1 H 0.503222 0.143723 0.172076 0.089 Uiso 0.68(3) 1 calc R U P A 2
H6B2 H 0.559529 0.177073 0.345781 0.089 Uiso 0.68(3) 1 calc R U P A 2
C7B C 0.3719(17) 0.2928(12) 0.264(2) 0.109(5) Uani 0.68(3) 1 d . . P A 2
H7B1 H 0.389658 0.357318 0.345361 0.163 Uiso 0.68(3) 1 calc R U P A 2
H7B2 H 0.281986 0.234607 0.290795 0.163 Uiso 0.68(3) 1 calc R U P A 2
H7B3 H 0.343094 0.337159 0.166760 0.163 Uiso 0.68(3) 1 calc R U P A 2
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'
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
_geom_angle_publ_flag
N2 N1 C5 111.6(2) . . ?
N2 N1 C6A 110.9(11) . . ?
C5 N1 C6A 136.6(12) . . ?
N2 N1 C6B 124.8(6) . . ?
C5 N1 C6B 123.4(6) . . ?
N3 N2 N1 107.1(2) . . ?
N2 N3 C4 107.6(3) . . ?
C5 C1 C2 113.3(3) . . ?
C5 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C5 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C2 112.2(3) . 3_755 ?
C1 C2 H2A 109.2 . . ?
C2 C2 H2A 109.2 3_755 . ?
C1 C2 H2B 109.2 . . ?
C2 C2 H2B 109.2 3_755 . ?
H2A C2 H2B 107.9 . . ?
N3 C4 C5 110.5(3) . . ?
N3 C4 H4 124.7 . . ?
C5 C4 H4 124.7 . . ?
N1 C5 C4 103.2(3) . . ?
N1 C5 C1 123.4(3) . . ?
C4 C5 C1 133.4(3) . . ?
N1 C6A C7A 109(2) . . ?
N1 C6A H6A1 109.9 . . ?
C7A C6A H6A1 109.9 . . ?
N1 C6A H6A2 109.9 . . ?
C7A C6A H6A2 109.9 . . ?
H6A1 C6A H6A2 108.3 . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C7B C6B N1 111.8(11) . . ?
C7B C6B H6B1 109.3 . . ?
N1 C6B H6B1 109.3 . . ?
C7B C6B H6B2 109.3 . . ?
N1 C6B H6B2 109.3 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.342(4) . ?
N1 C5 1.344(4) . ?
N1 C6A 1.45(3) . ?
N1 C6B 1.495(15) . ?
N2 N3 1.322(4) . ?
N3 C4 1.344(4) . ?
C1 C5 1.484(4) . ?
C1 C2 1.511(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C2 1.513(5) 3_755 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.363(4) . ?
C4 H4 0.9300 . ?
C6A C7A 1.48(4) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C6B C7B 1.46(2) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 N3 -0.9(4) . . . . ?
C6A N1 N2 N3 170.0(13) . . . . ?
C6B N1 N2 N3 -174.7(8) . . . . ?
N1 N2 N3 C4 1.0(4) . . . . ?
C5 C1 C2 C2 -177.1(3) . . . 3_755 ?
N2 N3 C4 C5 -0.7(4) . . . . ?
N2 N1 C5 C4 0.4(3) . . . . ?
C6A N1 C5 C4 -167.1(17) . . . . ?
C6B N1 C5 C4 174.4(8) . . . . ?
N2 N1 C5 C1 -179.5(3) . . . . ?
C6A N1 C5 C1 12.9(18) . . . . ?
C6B N1 C5 C1 -5.6(9) . . . . ?
N3 C4 C5 N1 0.2(4) . . . . ?
N3 C4 C5 C1 -179.9(3) . . . . ?
C2 C1 C5 N1 179.6(3) . . . . ?
C2 C1 C5 C4 -0.3(5) . . . . ?
N2 N1 C6A C7A 79(3) . . . . ?
C5 N1 C6A C7A -114(2) . . . . ?
N2 N1 C6B C7B 14.6(19) . . . . ?
C5 N1 C6B C7B -158.6(12) . . . . ?
