#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/78/7107803.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_7107803
loop_
_publ_author_name
'Domasevitch, Konstantin V.'
'Solntsev, Pavlo V.'
'Krautscheid, Harald'
'Zhylenko, Iryna S.'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
_publ_section_title
;
 Facile access to a series of large polycondensed pyridazines and their
 utility for the supramolecular synthesis of coordination polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5847
_journal_paper_doi               10.1039/c2cc31770b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         '(C20 H18 Cu2 I2 N4), C H Cl3, C2 H3 N'
_chemical_formula_sum            'C23 H22 Cl3 Cu2 I2 N5'
_chemical_formula_weight         855.69
_chemical_name_systematic
;
(3,4,4a,5,6,9,10,10a,11,12-decahydroanthra
[1,9,8-cdef:5,10,4-cdef]dicinnoline)diiododicopper(I),
Solvate with Acetonitrile and Chloroform
;
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3792(2)
_cell_length_b                   22.3792(2)
_cell_length_c                   13.1261(3)
_cell_measurement_reflns_used    13376
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      6.82
_cell_volume                     6573.93(17)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13376
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         6.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  0.5768
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1779
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0457
_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)+(0.0545P)²+13.7375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                1054
_reflns_number_total             1779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31770b.txt
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        6573.93(19)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7107803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'
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
Cu1 Cu 0.25805(3) 0.49195(3) 0.1250 0.0409(3) Uani 1 2 d S
I1 I 0.16722(3) 0.5000 0.0000 0.0733(3) Uani 1 2 d S
N1 N 0.34030(18) 0.4946(2) 0.0530(3) 0.0419(11) Uani 1 1 d .
C1 C 0.3911(2) 0.4894(3) 0.1027(4) 0.0528(16) Uani 1 1 d D
C2 C 0.4468(2) 0.4941(3) 0.0528(4) 0.0505(15) Uani 1 1 d .
C3 C 0.5000 0.4885(5) 0.1078(5) 0.060(3) Uani 1 2 d SD
C4 C 0.5000 0.4772(7) 0.2205(6) 0.085(4) Uani 1 2 d SD
H4A H 0.5000 0.4349 0.2271 0.102 Uiso 0.65 2 d SPR
H4B H 0.5000 0.5167 0.2473 0.102 Uiso 0.35 2 d SPR
C6 C 0.3884(3) 0.4773(4) 0.2141(4) 0.079(3) Uani 1 1 d D
H6A H 0.3816 0.4359 0.2257 0.094 Uiso 0.65 1 d PR
H6B H 0.3553 0.4988 0.2415 0.094 Uiso 0.65 1 d PR
H6C H 0.3568 0.4498 0.2265 0.094 Uiso 0.35 1 d PR
H6D H 0.3787 0.5137 0.2482 0.094 Uiso 0.35 1 d PR
C5 C 0.4431(3) 0.4984(7) 0.2686(5) 0.076(4) Uani 0.65 1 d PDU
H5A H 0.4432 0.5408 0.2733 0.092 Uiso 0.65 1 d PR
H5B H 0.4418 0.4832 0.3370 0.092 Uiso 0.65 1 d PR
C5A C 0.4434(4) 0.4534(11) 0.2585(10) 0.078(5) Uani 0.35 1 d PDU
H5AA H 0.4422 0.4597 0.3309 0.093 Uiso 0.35 1 d PR
H5AB H 0.4433 0.4114 0.2477 0.093 Uiso 0.35 1 d PR
Cl1 Cl 0.5000 0.4040(8) 0.5022(15) 0.266(8) Uiso 0.50 2 d SPD
Cl2 Cl 0.5819(11) 0.3319(11) 0.6250 0.370(13) Uiso 0.50 2 d SPD
Cl3 Cl 0.5913(10) 0.3342(10) 0.3985(12) 0.244(9) Uiso 0.25 1 d PD
C7 C 0.5671(15) 0.3674(18) 0.5111(15) 0.17(2) Uiso 0.25 1 d PD
H10 H 0.5953 0.4020 0.5156 0.209 Uiso 0.25 1 calc PR
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 Cu1 N1 105.0(3) 16_554 .
N1 Cu1 I1 108.98(14) 16_554 .
N1 Cu1 I1 113.73(11) . .
N1 Cu1 I1 113.73(11) 16_554 12_454
N1 Cu1 I1 108.98(14) . 12_454
I1 Cu1 I1 106.61(3) . 12_454
Cu1 I1 Cu1 78.16(2) . 11_544
C1 N1 N1 120.2(3) . 6_565
C1 N1 Cu1 122.7(3) . .
N1 N1 Cu1 117.03(11) 6_565 .
N1 C1 C2 121.8(4) . .
N1 C1 C6 117.9(5) . .
C2 C1 C6 120.3(4) . .
C3 C2 C2 121.6(3) . 6_565
C3 C2 C1 120.4(5) . .
C2 C2 C1 118.0(3) 6_565 .
C2 C3 C2 116.9(6) . 22_655
C2 C3 C4 121.6(3) . .
C2 C3 C4 121.6(3) 22_655 .
C5 C4 C5 116.3(9) 22_655 .
C5A C4 C3 113.4(6) . .
C5A C4 C3 113.4(6) 22_655 .
C5 C4 C3 111.2(5) 22_655 .
C5 C4 C3 111.2(5) . .
C5 C4 H4A 106.1 22_655 .
C5 C4 H4A 106.1 . .
C3 C4 H4A 104.9 . .
C5A C4 H4B 102.3 . .
C5A C4 H4B 102.3 22_655 .
C3 C4 H4B 102.0 . .
C5A C6 C1 115.0(6) . .
C1 C6 C5 112.3(6) . .
C1 C6 H6A 109.9 . .
C5 C6 H6A 111.2 . .
C1 C6 H6B 108.1 . .
C5 C6 H6B 107.2 . .
H6A C6 H6B 107.9 . .
C5A C6 H6C 108.7 . .
C1 C6 H6C 108.4 . .
C5A C6 H6D 108.4 . .
C1 C6 H6D 108.4 . .
H6C C6 H6D 107.7 . .
C6 C5 C4 113.2(6) . .
C6 C5 H5A 110.4 . .
C4 C5 H5A 110.0 . .
C6 C5 H5B 108.1 . .
C4 C5 H5B 107.8 . .
H5A C5 H5B 107.1 . .
C4 C5A C6 117.4(8) . .
C4 C5A H5AA 107.9 . .
C6 C5A H5AA 108.4 . .
C4 C5A H5AB 108.1 . .
C6 C5A H5AB 107.5 . .
H5AA C5A H5AB 107.1 . .
Cl1 C7 Cl2 116.5(15) . .
Cl1 C7 Cl3 114.7(15) . .
Cl2 C7 Cl3 118.7(16) . .
Cl1 C7 H10 100.7 . .
Cl2 C7 H10 100.7 . .
Cl3 C7 H10 100.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.070(4) 16_554
Cu1 N1 2.070(4) .
Cu1 I1 2.6184(7) .
Cu1 I1 2.6184(7) 12_454
N1 C1 1.315(6) .
N1 N1 1.413(8) 6_565
C1 C2 1.412(7) .
C1 C6 1.489(7) .
C2 C3 1.399(6) .
C2 C2 1.411(10) 6_565
C3 C4 1.501(10) .
C4 C5A 1.462(8) .
C4 C5A 1.462(8) 22_655
C4 C5 1.500(7) 22_655
C4 C5 1.500(7) .
C4 H4A 0.9510 .
C4 H4B 0.9522 .
C6 C5A 1.464(8) .
C6 C5 1.495(8) .
C6 H6A 0.9513 .
C6 H6B 0.9527 .
C6 H6C 0.9512 .
C6 H6D 0.9533 .
C5 H5A 0.9509 .
C5 H5B 0.9600 .
C5A H5AA 0.9611 .
C5A H5AB 0.9511 .
Cl1 C7 1.716(19) 22_655
Cl1 C7 1.716(19) .
Cl2 C7 1.725(19) .
Cl2 C7 1.725(19) 7_546
Cl3 C7 1.740(19) .
C7 H10 1.0000 .
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_4
N1 Cu1 I1 Cu1 -118.10(13) 16_554 11_544
N1 Cu1 I1 Cu1 -1.36(15) . 11_544
I1 Cu1 I1 Cu1 118.765(18) 12_454 11_544
N1 Cu1 N1 C1 -59.0(5) 16_554 .
I1 Cu1 N1 C1 -178.0(5) . .
I1 Cu1 N1 C1 63.2(5) 12_454 .
N1 Cu1 N1 N1 124.3(6) 16_554 6_565
I1 Cu1 N1 N1 5.3(6) . 6_565
I1 Cu1 N1 N1 -113.5(5) 12_454 6_565
N1 N1 C1 C2 -0.4(10) 6_565 .
Cu1 N1 C1 C2 -177.0(5) . .
N1 N1 C1 C6 -179.3(7) 6_565 .
Cu1 N1 C1 C6 4.1(9) . .
N1 C1 C2 C3 179.9(7) . .
C6 C1 C2 C3 -1.2(11) . .
N1 C1 C2 C2 1.5(11) . 6_565
C6 C1 C2 C2 -179.7(8) . 6_565
C2 C2 C3 C2 -1.1(16) 6_565 22_655
C1 C2 C3 C2 -179.5(5) . 22_655
C2 C2 C3 C4 178.7(10) 6_565 .
C1 C2 C3 C4 0.2(14) . .
C2 C3 C4 C5A 19.3(16) . .
C2 C3 C4 C5A -160.9(12) 22_655 .
C2 C3 C4 C5A 160.9(12) . 22_655
C2 C3 C4 C5A -19.3(16) 22_655 22_655
C2 C3 C4 C5 -155.6(9) . 22_655
C2 C3 C4 C5 24.2(14) 22_655 22_655
C2 C3 C4 C5 -24.2(14) . .
C2 C3 C4 C5 155.6(9) 22_655 .
N1 C1 C6 C5A 161.2(12) . .
C2 C1 C6 C5A -17.7(13) . .
N1 C1 C6 C5 -154.8(8) . .
C2 C1 C6 C5 26.3(10) . .
C1 C6 C5 C4 -50.6(12) . .
C5 C4 C5 C6 177.8(6) 22_655 .
C3 C4 C5 C6 49.1(12) . .
C5A C4 C5A C6 -177.4(7) 22_655 .
C3 C4 C5A C6 -39(2) . .
C1 C6 C5A C4 38(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.250 0.125 173 47 ' '
2 0.500 0.750 -0.125 173 47 ' '
3 0.000 0.250 0.376 173 47 ' '
4 0.000 0.750 0.625 172 47 ' '
