#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:13:15 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245980.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_7245980
loop_
_publ_author_name
'González-Izquierdo, Palmerina'
'de Pedro, Imanol'
'Cañadillas-Delgado, Laura'
'Beobide, Garikoitz'
'Vallcorba, Oriol'
'Sánchez-Andújar, Manuel'
'Fernández-Díaz, María Teresa'
'Fernández, Jesús Rodríguez'
'Fabelo, Oscar'
_publ_section_title
;
 Tailoring the physical properties of hybrid magnetic quinuclidine-based
 plastic compounds via weak interactions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              579
_journal_page_last               592
_journal_paper_doi               10.1039/D2CE01549H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C7 H12 Cl4 Fe N O'
_chemical_formula_weight         323.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.518(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4885(6)
_cell_length_b                   14.7897(14)
_cell_length_c                   13.3880(12)
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4.469
_cell_volume                     1273.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17460
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.449
_diffrn_reflns_theta_min         3.330
_exptl_absorpt_coefficient_mu    16.981
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_transmission_factor_max   0.7533
_exptl_transmission_factor_min   0.3170
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2132
_reflns_number_total             2503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01549h2.cif
_cod_data_source_block           cu_PAL_QoneFeCl4_saturated_0m_a
_cod_depositor_comments
'Adding full bibliography for 7245980--7245982.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C7 H12 Cl4 Fe1 N1 O1'
_cod_database_code               7245980
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Fe1 Fe -0.14540(13) 0.250000 0.52215(7) 0.0400(3) Uani 1 2 d S T P . .
O1 O 0.8915(5) 0.4581(3) 0.2093(3) 0.0630(10) Uani 1 1 d . . . . .
N1 N 0.3483(5) 0.4690(3) 0.2228(3) 0.0480(9) Uani 1 1 d . . . . .
H1 H 0.224742 0.433369 0.198041 0.058 Uiso 1 1 calc R U . . .
C1 C 0.3547(7) 0.4834(4) 0.3320(4) 0.0576(13) Uani 1 1 d . . . . .
H1A H 0.345000 0.425704 0.365461 0.069 Uiso 1 1 calc R U . . .
H1B H 0.237260 0.520228 0.344827 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0115(2) 0.37331(10) 0.47011(12) 0.0689(4) Uani 1 1 d . . . . .
Fe2 Fe 1.02265(13) 0.250000 0.05605(7) 0.0400(3) Uani 1 2 d S T P . .
C2 C 0.3370(8) 0.5580(4) 0.1702(4) 0.0671(15) Uani 1 1 d . . . . .
H2A H 0.206857 0.587741 0.177972 0.080 Uiso 1 1 calc R U . . .
H2B H 0.343056 0.549138 0.098885 0.080 Uiso 1 1 calc R U . . .
Cl2 Cl -0.0886(3) 0.250000 0.68834(14) 0.0656(5) Uani 1 2 d S T P . .
Cl3 Cl -0.4790(3) 0.250000 0.4686(2) 0.0842(7) Uani 1 2 d S T P . .
C6 C 0.5378(7) 0.4193(4) 0.2015(4) 0.0608(14) Uani 1 1 d . . . . .
H6A H 0.527186 0.404486 0.130436 0.073 Uiso 1 1 calc R U . . .
H6B H 0.552053 0.363396 0.239775 0.073 Uiso 1 1 calc R U . . .
Cl4 Cl 1.1412(3) 0.250000 0.21728(11) 0.0530(4) Uani 1 2 d S T P . .
C4 C 0.5542(8) 0.5298(4) 0.3731(4) 0.0607(13) Uani 1 1 d . . . . .
H4A H 0.641119 0.488686 0.416526 0.073 Uiso 1 1 calc R U . . .
H4B H 0.524136 0.581931 0.412785 0.073 Uiso 1 1 calc R U . . .
Cl5 Cl 1.13968(19) 0.12686(10) -0.00910(9) 0.0627(4) Uani 1 1 d . . . . .
C5 C 0.5186(9) 0.6162(4) 0.2156(4) 0.0674(16) Uani 1 1 d . . . . .
H5A H 0.589212 0.641010 0.162214 0.081 Uiso 1 1 calc R U . . .
H5B H 0.467673 0.666091 0.252465 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6689(7) 0.5601(3) 0.2857(4) 0.0509(11) Uani 1 1 d . . . . .
H7 H 0.793457 0.595078 0.310383 0.061 Uiso 1 1 calc R U . . .
Cl6 Cl 0.6834(2) 0.250000 0.02526(14) 0.0570(5) Uani 1 2 d S T P . .
C3 C 0.7231(6) 0.4790(3) 0.2312(3) 0.0421(10) Uani 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Cl1 Fe1 Cl1 114.07(10) . 4_565 ?
Cl1 Fe1 Cl3 108.34(6) . . ?
Cl1 Fe1 Cl3 108.34(6) 4_565 . ?
Cl1 Fe1 Cl2 107.59(6) . . ?
Cl1 Fe1 Cl2 107.58(6) 4_565 . ?
Cl3 Fe1 Cl2 110.94(10) . . ?
C1 N1 C2 109.5(4) . . ?
C1 N1 C6 110.1(4) . . ?
C2 N1 C6 109.7(4) . . ?
C1 N1 H1 109.2 . . ?
C2 N1 H1 109.2 . . ?
C6 N1 H1 109.2 . . ?
N1 C1 C4 109.9(4) . . ?
N1 C1 H1A 109.7 . . ?
C4 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C4 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
Cl6 Fe2 Cl4 113.59(8) . . ?
Cl6 Fe2 Cl5 108.48(5) . 4_565 ?
Cl4 Fe2 Cl5 107.19(5) . 4_565 ?
Cl6 Fe2 Cl5 108.48(5) . . ?
Cl4 Fe2 Cl5 107.19(5) . . ?
Cl5 Fe2 Cl5 111.97(9) 4_565 . ?
N1 C2 C5 108.9(4) . . ?
N1 C2 H2A 109.9 . . ?
C5 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C5 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C6 C3 108.1(4) . . ?
N1 C6 H6A 110.1 . . ?
C3 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C3 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C1 C4 C7 109.5(4) . . ?
C1 C4 H4A 109.8 . . ?
C7 C4 H4A 109.8 . . ?
C1 C4 H4B 109.8 . . ?
C7 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C7 C5 C2 109.9(4) . . ?
C7 C5 H5A 109.7 . . ?
C2 C5 H5A 109.7 . . ?
C7 C5 H5B 109.7 . . ?
C2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C3 C7 C5 108.5(4) . . ?
C3 C7 C4 108.2(4) . . ?
C5 C7 C4 107.2(4) . . ?
C3 C7 H7 110.9 . . ?
C5 C7 H7 110.9 . . ?
C4 C7 H7 110.9 . . ?
O1 C3 C7 127.7(4) . . ?
O1 C3 C6 120.2(4) . . ?
C7 C3 C6 112.1(3) . . ?
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
Fe1 Cl1 2.1737(14) . ?
Fe1 Cl1 2.1737(14) 4_565 ?
Fe1 Cl3 2.1891(18) . ?
Fe1 Cl2 2.207(2) . ?
O1 C3 1.207(5) . ?
N1 C1 1.473(6) . ?
N1 C2 1.489(7) . ?
N1 C6 1.492(6) . ?
N1 H1 0.9800 . ?
C1 C4 1.505(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
Fe2 Cl6 2.1861(17) . ?
Fe2 Cl4 2.1946(16) . ?
Fe2 Cl5 2.1972(14) 4_565 ?
Fe2 Cl5 2.1972(14) . ?
C2 C5 1.520(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 C3 1.503(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 C7 1.534(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.510(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C3 1.471(7) . ?
C7 H7 0.9800 . ?
