#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:17:01 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060144.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_7060144
loop_
_publ_author_name
'Gilmanova, Leisan'
'Shekurov, Ruslan'
'Khrizanforov, Mikhail'
'Ivshin, Kamil'
'Kataeva, Olga'
'Bon, Volodymyr'
'Senkovska, Irena'
'Kaskel, Stefan'
'Vasily, Miluykov'
_publ_section_title
;
 First example of Ugi's amine as a platform for the construction of chiral
 coordination polymers: synthesis and properties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2791
_journal_page_last               2794
_journal_paper_doi               10.1039/D0NJ04783J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C48 H54 Fe2 N6 Ni O4 P2'
_chemical_formula_weight         1011.32
_chemical_name_systematic        Ni2(bpy)2L2
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3027(7)
_cell_length_b                   11.3027(7)
_cell_length_c                   17.8993(13)
_cell_measurement_reflns_used    385
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      8.5
_cell_volume                     2286.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'long-focus X-ray tube'
_exptl_absorpt_coefficient_mu    1.155
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         711
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.536
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.1200
_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)+(0.1999P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3040
_refine_ls_wR_factor_ref         0.3158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                655
_reflns_number_total             711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04783j2.cif
_cod_data_source_block           i4mmm_a
_cod_depositor_comments
'Adding full bibliography for 7060143--7060144.cif.'
_cod_database_code               7060144
_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   0.785
_shelx_estimated_absorpt_t_max   0.864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Ni1 Ni 0.500000 0.500000 0.500000 0.0591(9) Uani 1 16 d S T P A .
O1 O 0.500000 0.500000 0.3854(4) 0.0692(18) Uani 1 8 d DS T P . .
N1 N 0.500000 0.6870(5) 0.500000 0.0644(15) Uani 1 4 d S T P . .
C1 C 0.4435(12) 0.7484(9) 0.5510(6) 0.101(4) Uani 0.5 1 d . . P A -1
H1 H 0.402157 0.707348 0.587658 0.121 Uiso 0.5 1 calc R U P A -1
C2 C 0.4421(13) 0.8701(9) 0.5533(6) 0.101(3) Uani 0.5 1 d . . P A -1
H2 H 0.401544 0.908665 0.591364 0.121 Uiso 0.5 1 calc R U P A -1
C3 C 0.500000 0.9346(7) 0.500000 0.0684(18) Uani 1 4 d S T P . .
P1 P 0.4587(8) 0.4587(8) 0.3126(4) 0.097(4) Uani 0.15 2 d DS T P . .
Fe1 Fe 0.3638(14) 0.500000 0.1683(6) 0.518(15) Uani 0.5 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 0.0033 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'
P P 0.1023 0.0942 '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'
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
O1 Ni1 O1 180.0 . 17_666 ?
O1 Ni1 N1 90.000(1) . . ?
O1 Ni1 N1 90.000(1) 17_666 . ?
O1 Ni1 N1 90.000(1) . 19_566 ?
O1 Ni1 N1 90.000(1) 17_666 19_566 ?
N1 Ni1 N1 90.000(2) . 19_566 ?
O1 Ni1 N1 90.000(1) . 17_666 ?
O1 Ni1 N1 90.000(1) 17_666 17_666 ?
N1 Ni1 N1 180.0 . 17_666 ?
N1 Ni1 N1 90.000(1) 19_566 17_666 ?
O1 Ni1 N1 90.000(1) . 3_655 ?
O1 Ni1 N1 90.000(1) 17_666 3_655 ?
N1 Ni1 N1 90.000(1) . 3_655 ?
N1 Ni1 N1 180.0 19_566 3_655 ?
N1 Ni1 N1 90.000(2) 17_666 3_655 ?
P1 O1 P1 53.7(11) 4_565 3_655 ?
P1 O1 P1 37.3(7) 4_565 2_665 ?
P1 O1 P1 37.3(7) 3_655 2_665 ?
P1 O1 P1 37.3(7) 4_565 . ?
P1 O1 P1 37.3(7) 3_655 . ?
P1 O1 P1 53.7(11) 2_665 . ?
P1 O1 Ni1 153.1(5) 4_565 . ?
P1 O1 Ni1 153.1(5) 3_655 . ?
P1 O1 Ni1 153.1(5) 2_665 . ?
P1 O1 Ni1 153.1(5) . . ?
C1 N1 Ni1 121.9(5) . . ?
N1 C1 C2 123.7(8) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C3 122.2(5) . 17_676 ?
P1 P1 P1 90.000(5) 4_565 3_655 ?
P1 P1 P1 45.000(1) 4_565 2_665 ?
P1 P1 P1 45.0 3_655 2_665 ?
P1 P1 O1 71.4(4) 4_565 . ?
P1 P1 O1 71.4(4) 3_655 . ?
P1 P1 O1 63.1(5) 2_665 . ?
P1 P1 Fe1 80.53(19) 4_565 . ?
P1 P1 Fe1 112.2(4) 3_655 . ?
P1 P1 Fe1 98.7(4) 2_665 . ?
O1 P1 Fe1 151.8(5) . . ?
P1 P1 Fe1 112.2(4) 4_565 3_655 ?
P1 P1 Fe1 80.53(18) 3_655 3_655 ?
P1 P1 Fe1 98.7(4) 2_665 3_655 ?
O1 P1 Fe1 151.8(5) . 3_655 ?
Fe1 P1 Fe1 45.1(5) . 3_655 ?
Fe1 Fe1 Fe1 90.001(2) 4_565 3_655 ?
Fe1 Fe1 P1 81.3(4) 4_565 . ?
Fe1 Fe1 P1 67.4(2) 3_655 . ?
Fe1 Fe1 P1 67.4(2) 4_565 4_565 ?
Fe1 Fe1 P1 81.3(4) 3_655 4_565 ?
P1 Fe1 P1 18.9(4) . 4_565 ?
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
Ni1 O1 2.052(8) . ?
Ni1 O1 2.052(8) 17_666 ?
Ni1 N1 2.114(6) . ?
Ni1 N1 2.114(6) 19_566 ?
Ni1 N1 2.114(6) 17_666 ?
Ni1 N1 2.114(6) 3_655 ?
O1 P1 1.460(10) 4_565 ?
O1 P1 1.460(10) 3_655 ?
O1 P1 1.460(10) 2_665 ?
O1 P1 1.460(10) . ?
N1 C1 1.312(9) . ?
C1 C2 1.376(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(10) . ?
C2 H2 0.9300 . ?
C3 C3 1.478(15) 17_676 ?
P1 P1 0.933(18) 4_565 ?
P1 P1 0.933(18) 3_655 ?
P1 P1 1.32(3) 2_665 ?
P1 Fe1 2.836(13) . ?
P1 Fe1 2.836(13) 3_655 ?
Fe1 Fe1 2.18(2) 4_565 ?
Fe1 Fe1 2.18(2) 3_655 ?
