#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023903.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_7023903
loop_
_publ_author_name
'Scott, Hayley S.'
'Ross, Tamsyn M.'
'Chilton, Nicholas F.'
'Gass, Ian A.'
'Moubaraki, Boujemaa'
'Chastanet, Guillaume'
'Paradis, Nicolas'
'Lètard, Jean-François'
'Vignesh, Kuduva R.'
'Rajaraman, Gopalan'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Crown-linked dipyridylamino-triazine ligands and their spin-crossover
 iron(ii) derivatives: magnetism, photomagnetism and cooperativity.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16494
_journal_page_last               16509
_journal_paper_doi               10.1039/c3dt51839f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
;
C36 H42 B2 Cl2 Fe N16
;
_chemical_formula_sum            'C36 H42 B2 Cl2 Fe N16'
_chemical_formula_weight         847.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.664(2)
_cell_length_b                   16.148(3)
_cell_length_c                   11.932(2)
_cell_measurement_reflns_used    4022
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.15
_cell_volume                     2011.5(7)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australia synchrotron MX1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.708457
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14356
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1213
_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)+(0.1372P)²+12.4355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2990
_refine_ls_wR_factor_ref         0.3176
_reflns_number_gt                3081
_reflns_number_total             4022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51839f.txt
_cod_data_source_block           hs73m
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7023903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.0000 0.5000 0.0344(4) Uani 1 2 d S
Cl1 Cl 0.2153(3) 0.80408(16) 0.9108(3) 0.0996(11) Uani 1 1 d .
N1 N 0.3780(6) 0.9114(3) 0.5065(4) 0.0390(12) Uani 1 1 d .
N2 N 0.5002(6) 1.0349(4) 0.6603(5) 0.0518(15) Uani 1 1 d .
N3 N 0.6483(6) 0.9289(4) 0.5654(6) 0.0519(15) Uani 1 1 d .
N4 N 0.5516(7) 0.9015(5) 0.7229(6) 0.065(2) Uani 1 1 d .
N6 N 0.5002(7) 0.7627(5) 0.7053(6) 0.0641(19) Uani 1 1 d .
N5 N 0.3934(8) 0.8531(5) 0.8108(6) 0.070(2) Uani 1 1 d .
N7 N 0.3370(8) 0.7106(5) 0.7949(7) 0.076(2) Uani 1 1 d .
N8 N 0.4359(9) 0.6255(5) 0.6865(8) 0.081(2) Uani 1 1 d .
C1 C 0.2996(7) 0.8621(4) 0.5038(6) 0.0427(15) Uani 1 1 d .
C2 C 0.4760(9) 1.1164(5) 0.6823(8) 0.067(3) Uani 1 1 d .
H2 H 0.4612 1.1543 0.6202 0.080 Uiso 1 1 calc R
C3 C 0.4723(14) 1.1457(7) 0.7896(10) 0.108(5) Uani 1 1 d .
H3 H 0.4490 1.2016 0.7996 0.130 Uiso 1 1 calc R
C4 C 0.5013(16) 1.0956(8) 0.8792(10) 0.126(6) Uani 1 1 d .
H4 H 0.5023 1.1151 0.9544 0.151 Uiso 1 1 calc R
C5 C 0.5306(15) 1.0123(8) 0.8592(9) 0.110(5) Uani 1 1 d .
H5 H 0.5529 0.9753 0.9220 0.132 Uiso 1 1 calc R
C6 C 0.5274(10) 0.9842(6) 0.7500(7) 0.072(3) Uani 1 1 d .
C7 C 0.6532(9) 0.8877(5) 0.6652(9) 0.071(3) Uani 1 1 d .
C8 C 0.7579(11) 0.8414(7) 0.7188(14) 0.114(5) Uani 1 1 d .
H8 H 0.7586 0.8137 0.7891 0.136 Uiso 1 1 calc R
C9 C 0.8599(12) 0.8374(7) 0.6660(17) 0.127(6) Uani 1 1 d .
H9 H 0.9330 0.8060 0.7001 0.153 Uiso 1 1 calc R
C10 C 0.8591(11) 0.8781(7) 0.5644(14) 0.106(5) Uani 1 1 d .
H10 H 0.9302 0.8744 0.5279 0.127 Uiso 1 1 calc R
C11 C 0.7524(9) 0.9244(5) 0.5165(10) 0.072(3) Uani 1 1 d .
H11 H 0.7520 0.9539 0.4476 0.086 Uiso 1 1 calc R
C12 C 0.4783(9) 0.8356(5) 0.7471(7) 0.061(2) Uani 1 1 d .
C13 C 0.3300(10) 0.7863(6) 0.8286(8) 0.073(3) Uani 1 1 d .
C14 C 0.4255(10) 0.7005(6) 0.7290(8) 0.068(2) Uani 1 1 d .
C15 C 0.3522(13) 0.5546(6) 0.7004(13) 0.104(4) Uani 1 1 d .
H15A H 0.2738 0.5762 0.7224 0.124 Uiso 1 1 calc R
H15B H 0.3259 0.5266 0.6255 0.124 Uiso 1 1 calc R
C16 C 0.410(2) 0.4934(8) 0.7846(18) 0.157(8) Uani 1 1 d .
H16A H 0.4643 0.4562 0.7507 0.236 Uiso 1 1 calc R
H16B H 0.3419 0.4612 0.8088 0.236 Uiso 1 1 calc R
H16C H 0.4613 0.5214 0.8511 0.236 Uiso 1 1 calc R
C17 C 0.5302(11) 0.6106(7) 0.6138(11) 0.091(4) Uani 1 1 d .
H17A H 0.5318 0.6581 0.5618 0.109 Uiso 1 1 calc R
H17B H 0.5064 0.5603 0.5666 0.109 Uiso 1 1 calc R
C18 C 0.6591(16) 0.5993(11) 0.6893(18) 0.156(8) Uani 1 1 d .
H18A H 0.7052 0.6522 0.6970 0.234 Uiso 1 1 calc R
H18B H 0.7077 0.5581 0.6555 0.234 Uiso 1 1 calc R
H18C H 0.6490 0.5804 0.7650 0.234 Uiso 1 1 calc R
B1 B 0.1886(9) 0.7963(6) 0.5055(9) 0.061(2) Uani 1 1 d .
H1A H 0.1607 0.7999 0.5787 0.091 Uiso 1 1 calc R
H1B H 0.2209 0.7404 0.4962 0.091 Uiso 1 1 calc R
H1C H 0.1160 0.8081 0.4427 0.091 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'
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'
Cl Cl 0.1484 0.1585 '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 N1 180.0(3) . 3_676
N1 Fe1 N3 87.5(2) . 3_676
N1 Fe1 N3 92.5(2) 3_676 3_676
N1 Fe1 N3 92.5(2) . .
N1 Fe1 N3 87.5(2) 3_676 .
N3 Fe1 N3 180.000(1) 3_676 .
N1 Fe1 N2 87.7(2) . 3_676
N1 Fe1 N2 92.3(2) 3_676 3_676
N3 Fe1 N2 86.6(3) 3_676 3_676
N3 Fe1 N2 93.4(3) . 3_676
N1 Fe1 N2 92.3(2) . .
N1 Fe1 N2 87.7(2) 3_676 .
N3 Fe1 N2 93.4(3) 3_676 .
N3 Fe1 N2 86.6(3) . .
N2 Fe1 N2 180.000(2) 3_676 .
C1 N1 Fe1 174.8(6) . .
C6 N2 C2 116.9(7) . .
C6 N2 Fe1 123.7(6) . .
C2 N2 Fe1 119.4(6) . .
C7 N3 C11 117.6(8) . .
C7 N3 Fe1 121.0(6) . .
C11 N3 Fe1 121.2(6) . .
C12 N4 C6 122.8(8) . .
C12 N4 C7 120.1(8) . .
C6 N4 C7 117.0(7) . .
C12 N6 C14 115.4(8) . .
C13 N5 C12 110.7(8) . .
C13 N7 C14 112.7(7) . .
C14 N8 C17 119.7(8) . .
C14 N8 C15 124.3(8) . .
C17 N8 C15 115.9(9) . .
N1 C1 B1 176.9(7) . .
C3 C2 N2 123.4(10) . .
C3 C2 H2 118.3 . .
N2 C2 H2 118.3 . .
C4 C3 C2 119.7(11) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 117.9(9) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
C6 C5 C4 120.7(11) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
N2 C6 C5 121.2(10) . .
N2 C6 N4 114.7(7) . .
C5 C6 N4 124.0(9) . .
N3 C7 C8 123.6(10) . .
N3 C7 N4 117.0(7) . .
C8 C7 N4 119.0(10) . .
C9 C8 C7 117.0(12) . .
C9 C8 H8 121.5 . .
C7 C8 H8 121.5 . .
C8 C9 C10 121.4(11) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C9 C10 C11 118.6(11) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
N3 C11 C10 121.8(10) . .
N3 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
N6 C12 N5 127.0(7) . .
N6 C12 N4 117.1(8) . .
N5 C12 N4 115.9(8) . .
N7 C13 N5 131.4(9) . .
N7 C13 Cl1 115.1(6) . .
N5 C13 Cl1 113.6(8) . .
N8 C14 N6 120.0(8) . .
N8 C14 N7 117.1(8) . .
N6 C14 N7 122.9(9) . .
C16 C15 N8 115.2(13) . .
C16 C15 H15A 108.5 . .
N8 C15 H15A 108.5 . .
C16 C15 H15B 108.5 . .
N8 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N8 C17 C18 108.6(11) . .
N8 C17 H17A 110.0 . .
C18 C17 H17A 110.0 . .
N8 C17 H17B 110.0 . .
C18 C17 H17B 110.0 . .
H17A C17 H17B 108.3 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C1 B1 H1A 109.5 . .
C1 B1 H1B 109.5 . .
H1A B1 H1B 109.5 . .
C1 B1 H1C 109.5 . .
H1A B1 H1C 109.5 . .
H1B B1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.946(5) .
Fe1 N1 1.946(5) 3_676
Fe1 N3 1.981(6) 3_676
Fe1 N3 1.981(6) .
Fe1 N2 1.993(6) 3_676
Fe1 N2 1.993(6) .
Cl1 C13 1.740(10) .
N1 C1 1.150(8) .
N2 C6 1.332(11) .
N2 C2 1.377(10) .
N3 C7 1.355(10) .
N3 C11 1.357(10) .
N4 C12 1.385(9) .
N4 C6 1.411(12) .
N4 C7 1.415(12) .
N6 C12 1.318(11) .
N6 C14 1.348(11) .
N5 C13 1.313(10) .
N5 C12 1.326(12) .
N7 C13 1.293(12) .
N7 C14 1.356(11) .
N8 C14 1.326(12) .
N8 C17 1.476(12) .
N8 C15 1.483(12) .
C1 B1 1.594(11) .
C2 C3 1.372(12) .
C2 H2 0.9500 .
C3 C4 1.326(19) .
C3 H3 0.9500 .
C4 C5 1.412(19) .
C4 H4 0.9500 .
C5 C6 1.374(13) .
C5 H5 0.9500 .
C7 C8 1.386(13) .
C8 C9 1.365(19) .
C8 H8 0.9500 .
C9 C10 1.38(2) .
C9 H9 0.9500 .
C10 C11 1.384(14) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C15 C16 1.45(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.49(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
B1 H1A 0.9800 .
B1 H1B 0.9800 .
B1 H1C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160836
