#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/66/7056616.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_7056616
loop_
_publ_author_name
'Polyzou, Christina D.'
'Lalioti, Nikolia'
'Psycharis, Vassilis'
'Tangoulis, Vassilis'
_publ_section_title
;
 Guest Induced Hysteretic Tristability in 3D Pillared Hofmann-type
 Microporous Metal-Organic Framework
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12384
_journal_page_last               12387
_journal_paper_doi               10.1039/C7NJ02398G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C12 H10.4 Fe N8 O1.2 Pd'
_chemical_formula_weight         448.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.28000(10)
_cell_length_b                   7.47000(10)
_cell_length_c                   7.43870(10)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      143.32
_cell_measurement_theta_min      16.23
_cell_volume                     402.400(9)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4498
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.978
_diffrn_reflns_theta_min         8.112
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.410
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0433
_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)+(0.0442P)²+1.6923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                723
_reflns_number_total             747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02398g2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_original_formula_sum        'C12 H10.40 Fe N8 O1.20 Pd'
_cod_database_code               7056616
#BEGIN Tags that were not found in dictionaries:
_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   0.243
_shelx_estimated_absorpt_t_max   0.694
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, 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
Pd Pd 0.5000 0.0000 0.5000 0.0128(3) Uani 1 4 d S T P
Fe Fe 0.5000 0.5000 0.0000 0.0091(4) Uani 1 4 d S T P
N1 N 0.1905(7) 0.5000 -0.0112(7) 0.0122(12) Uani 1 2 d S T P
C1 C 0.0946(6) 0.3470(6) -0.0060(7) 0.0176(11) Uani 1 1 d . . .
H1 H 0.1575 0.2360 -0.0107 0.025 Uiso 1 1 calc R U .
N11 N 0.1683(11) 0.5000 0.4454(11) 0.047(2) Uani 1 2 d S T P
C11 C 0.0819(6) 0.3429(7) 0.4701(8) 0.0236(13) Uani 1 1 d . . .
H11 H 0.1395 0.2330 0.4443 0.033 Uiso 1 1 calc R U .
N21 N 0.5104(5) 0.2957(6) 0.2006(6) 0.0160(10) Uani 1 1 d . . .
C21 C 0.5072(6) 0.1858(7) 0.3112(7) 0.0129(10) Uani 1 1 d . . .
OW O 0.0508(16) 1.0000 0.2493(16) 0.054(3) Uani 0.6 2 d S T P
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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
C21 Pd C21 89.1(3) . 4
C21 Pd C21 90.9(3) . 2_656
C21 Pd C21 180.0 4 2_656
C21 Pd C21 180.0 . 3_656
C21 Pd C21 90.9(3) 4 3_656
C21 Pd C21 89.1(3) 2_656 3_656
N21 Fe N21 180.00(17) 4_565 2_655
N21 Fe N21 88.5(2) 4_565 3_665
N21 Fe N21 91.5(2) 2_655 3_665
N21 Fe N21 91.5(2) 4_565 .
N21 Fe N21 88.5(2) 2_655 .
N21 Fe N21 180.0 3_665 .
N21 Fe N1 90.60(14) 4_565 3_665
N21 Fe N1 89.40(14) 2_655 3_665
N21 Fe N1 89.40(14) 3_665 3_665
N21 Fe N1 90.60(14) . 3_665
N21 Fe N1 89.40(14) 4_565 .
N21 Fe N1 90.60(14) 2_655 .
N21 Fe N1 90.60(14) 3_665 .
N21 Fe N1 89.40(14) . .
N1 Fe N1 180.0 3_665 .
C1 N1 C1 116.7(5) 4_565 .
C1 N1 Fe 121.5(3) 4_565 .
C1 N1 Fe 121.5(3) . .
N1 C1 C1 121.6(3) . 2
N1 C1 H1 119.2 . .
C1 C1 H1 119.2 2 .
C11 N11 C11 120.4(7) 4_565 .
C11 C11 N11 119.7(3) 2_556 .
C11 C11 H11 120.1 2_556 .
N11 C11 H11 120.1 . .
C21 N21 Fe 176.7(4) . .
N21 C21 Pd 179.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd C21 1.979(5) .
Pd C21 1.979(5) 4
Pd C21 1.979(5) 2_656
Pd C21 1.979(5) 3_656
Fe N21 2.130(5) 4_565
Fe N21 2.130(5) 2_655
Fe N21 2.130(5) 3_665
Fe N21 2.130(5) .
Fe N1 2.246(5) 3_665
Fe N1 2.246(5) .
N1 C1 1.342(5) 4_565
N1 C1 1.342(5) .
C1 C1 1.389(9) 2
C1 H1 0.9500 .
N11 C11 1.353(6) 4_565
N11 C11 1.353(6) .
C11 C11 1.315(9) 2_556
C11 H11 0.9500 .
N21 C21 1.164(7) .
