#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203461.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_7203461
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
'Porta, Francesca'
_publ_section_title
;
 New metal?organic frameworks and supramolecular arrays assembled with
 the bent ditopic ligand 4,4-diaminodiphenylmethane
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              696
_journal_paper_doi               10.1039/b606482e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C26 H32 N6 Ni O8'
_chemical_formula_weight         615.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.58(4)
_cell_angle_beta                 98.08(4)
_cell_angle_gamma                105.89(4)
_cell_formula_units_Z            1
_cell_length_a                   5.837(3)
_cell_length_b                   9.424(5)
_cell_length_c                   13.329(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     660.9(6)
_computing_molecular_graphics    Topos
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2069
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1122
_refine_ls_wR_factor_obs         0.1012
_reflns_number_observed          1581
_reflns_number_total             2069
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b606482e.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        660.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203461
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_nazim  3
_diffrn_measurement_domega       1.1+0.35tg(theta)
_diffrn_measurement_rtime        60
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.0310(2) Uani 1 2 d S . .
N3 N 0.2229(5) 0.4527(3) 0.6704(2) 0.0393(7) Uani 1 1 d . . .
O31 O 0.3582(5) 0.3877(4) 0.7022(2) 0.0600(8) Uani 1 1 d . . .
O32 O 0.0971(6) 0.5069(4) 0.7268(2) 0.0616(8) Uani 1 1 d . . .
O33 O 0.2076(5) 0.4671(3) 0.57881(19) 0.0466(7) Uani 1 1 d . . .
O1W O 0.2404(4) 0.3703(3) 0.36210(17) 0.0370(6) Uani 1 1 d D . .
H1W1 H 0.284(6) 0.320(4) 0.2998(17) 0.056 Uiso 1 1 d D . .
H1W2 H 0.126(6) 0.408(4) 0.330(2) 0.056 Uiso 1 1 d D . .
N1 N 0.4072(6) 0.6945(3) 0.4827(2) 0.0403(7) Uani 1 1 d . . .
H1A H 0.4652 0.7157 0.4275 0.048 Uiso 1 1 calc RD . .
H1B H 0.2429 0.6631 0.4621 0.048 Uiso 1 1 calc RD . .
C3 C 0.3899(6) 1.0112(4) 0.7122(3) 0.0383(8) Uani 1 1 d . . .
H3 H 0.2784 1.0327 0.7525 0.046 Uiso 1 1 calc R . .
N2 N 1.3505(6) 1.2174(4) 1.1784(2) 0.0485(8) Uani 1 1 d . . .
H2A H 1.5018 1.2713 1.1822 0.073 Uiso 1 1 d RD . .
H2B H 1.3524 1.1204 1.1713 0.073 Uiso 1 1 d RD . .
C1 C 0.4795(6) 0.8392(4) 0.5677(3) 0.0319(8) Uani 1 1 d . . .
C6 C 0.7123(7) 0.9445(4) 0.5919(3) 0.0368(8) Uani 1 1 d . . .
H6 H 0.8226 0.9233 0.5508 0.044 Uiso 1 1 calc R . .
C4 C 0.6224(6) 1.1179(4) 0.7381(3) 0.0336(8) Uani 1 1 d . . .
C2 C 0.3186(6) 0.8737(4) 0.6282(3) 0.0378(8) Uani 1 1 d . . .
H2 H 0.1606 0.8040 0.6125 0.045 Uiso 1 1 calc R . .
C5 C 0.7823(6) 1.0808(4) 0.6766(3) 0.0381(9) Uani 1 1 d . . .
H5 H 0.9410 1.1495 0.6928 0.046 Uiso 1 1 calc R . .
C8 C 0.8724(6) 1.2573(4) 0.9268(3) 0.0355(8) Uani 1 1 d . . .
C7 C 0.7028(7) 1.2656(4) 0.8332(3) 0.0420(9) Uani 1 1 d . . .
H7A H 0.5593 1.2839 0.8555 0.050 Uiso 1 1 calc R . .
H7B H 0.7857 1.3531 0.8118 0.050 Uiso 1 1 calc R . .
C12 C 1.2788(7) 1.3221(4) 1.0329(3) 0.0435(9) Uani 1 1 d . . .
H12 H 1.4455 1.3762 1.0479 0.052 Uiso 1 1 calc R . .
C9 C 0.7869(7) 1.1687(4) 0.9886(3) 0.0413(9) Uani 1 1 d . . .
H9 H 0.6198 1.1166 0.9748 0.050 Uiso 1 1 calc R . .
C10 C 0.9426(7) 1.1552(4) 1.0706(3) 0.0421(9) Uani 1 1 d . . .
H10 H 0.8796 1.0950 1.1115 0.051 Uiso 1 1 calc R . .
C11 C 1.1911(7) 1.2303(4) 1.0923(3) 0.0365(8) Uani 1 1 d . . .
C13 C 1.1207(7) 1.3346(4) 0.9507(3) 0.0427(9) Uani 1 1 d . . .
H13 H 1.1832 1.3966 0.9107 0.051 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O1W Ni O1W 180.0 2_666 . ?
O1W Ni N1 92.97(11) 2_666 . ?
O1W Ni N1 87.03(11) . . ?
O1W Ni N1 87.03(11) 2_666 2_666 ?
O1W Ni N1 92.97(11) . 2_666 ?
N1 Ni N1 180.00(15) . 2_666 ?
O1W Ni O33 85.90(11) 2_666 2_666 ?
O1W Ni O33 94.10(10) . 2_666 ?
N1 Ni O33 95.30(12) . 2_666 ?
N1 Ni O33 84.70(12) 2_666 2_666 ?
O1W Ni O33 94.10(11) 2_666 . ?
O1W Ni O33 85.90(11) . . ?
N1 Ni O33 84.70(12) . . ?
N1 Ni O33 95.30(12) 2_666 . ?
O33 Ni O33 180.0 2_666 . ?
O31 N3 O32 121.4(3) . . ?
O31 N3 O33 121.0(3) . . ?
O32 N3 O33 117.6(3) . . ?
N3 O33 Ni 125.2(2) . . ?
Ni O1W H1W1 121(2) . . ?
Ni O1W H1W2 124(2) . . ?
H1W1 O1W H1W2 98.5(12) . . ?
C1 N1 Ni 122.7(2) . . ?
C1 N1 C7 1.81(16) . . ?
Ni N1 C7 121.04(10) . . ?
C1 N1 N2 37.26(16) . . ?
Ni N1 N2 85.65(9) . . ?
C7 N1 N2 35.64(5) . . ?
C1 N1 H1A 106.6 . . ?
Ni N1 H1A 106.6 . . ?
C7 N1 H1A 108.1 . . ?
N2 N1 H1A 119.5 . . ?
C1 N1 H1B 106.6 . . ?
Ni N1 H1B 106.6 . . ?
C7 N1 H1B 107.1 . . ?
N2 N1 H1B 126.5 . . ?
H1A N1 H1B 106.6 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C11 N2 H1W1 106.5(10) . 1_666 ?
C11 N2 C7 0.5(2) . . ?
H1W1 N2 C7 106.3(10) 1_666 . ?
C11 N2 N1 35.81(18) . . ?
H1W1 N2 N1 132.8(11) 1_666 . ?
C7 N2 N1 35.68(5) . . ?
C11 N2 H2A 109.3 . . ?
H1W1 N2 H2A 104.1 1_666 . ?
C7 N2 H2A 109.8 . . ?
N1 N2 H2A 114.2 . . ?
C11 N2 H2B 114.7 . . ?
H1W1 N2 H2B 116.6 1_666 . ?
C7 N2 H2B 114.5 . . ?
N1 N2 H2B 79.6 . . ?
H2A N2 H2B 105.0 . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 N1 120.0(3) . . ?
C6 C1 N1 121.0(3) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C7 121.3(3) . . ?
C3 C4 C7 121.5(3) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 C7 121.5(3) . . ?
C13 C8 C7 121.0(3) . . ?
C4 C7 C8 112.3(3) . . ?
C4 C7 N2 110.5(2) . . ?
C8 C7 N2 1.85(16) . . ?
C4 C7 N1 1.99(16) . . ?
C8 C7 N1 110.4(2) . . ?
N2 C7 N1 108.69(9) . . ?
C4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7A 110.5 . . ?
N1 C7 H7A 109.5 . . ?
C4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N2 C7 H7B 109.6 . . ?
N1 C7 H7B 110.7 . . ?
H7A C7 H7B 107.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 N2 121.2(3) . . ?
C10 C11 N2 120.1(3) . . ?
C8 C13 C12 121.5(3) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
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
Ni O1W 2.041(3) 2_666 ?
Ni O1W 2.041(3) . ?
Ni N1 2.107(3) . ?
Ni N1 2.107(3) 2_666 ?
Ni O33 2.121(3) 2_666 ?
Ni O33 2.121(3) . ?
N3 O31 1.220(4) . ?
N3 O32 1.232(4) . ?
N3 O33 1.258(4) . ?
O1W H1W1 0.946(10) . ?
O1W H1W2 0.943(10) . ?
N1 C1 1.429(4) . ?
N1 C7 5.737(6) . ?
N1 N2 9.318(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C3 C2 1.379(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
N2 C11 1.426(4) . ?
N2 H1W1 1.800(11) 1_666 ?
N2 C7 5.732(5) . ?
N2 H2A 0.8763 . ?
N2 H2B 0.8968 . ?
C1 C2 1.371(5) . ?
C1 C6 1.379(5) . ?
C6 C5 1.377(5) . ?
C6 H6 0.9300 . ?
C4 C5 1.380(5) . ?
C4 C7 1.514(5) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.371(5) . ?
C8 C13 1.378(5) . ?
C8 C7 1.514(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 C11 1.370(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
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
Ni N1 C7 N2 7.47(17) . . . . ?
N1 C7 N2 H1W1 -143.8(14) . . . 1_666 ?
Ni N1 N2 H1W1 -123.0(17) . . . 1_666 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353987
