#------------------------------------------------------------------------------
#$Date: 2022-09-21 18:44:46 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/56/7005654.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_7005654
loop_
_publ_author_name
'Konstantin V. Domasevitch'
'Il'ya A. Gural'skiy'
'Pavlo V. Solntsev'
'Eduard B. Rusanov'
'Harald Krautscheid'
'Judith A. K. Howard'
'Alexander N. Chernega'
_publ_section_title
;
 4,4'-Bipyridazine: a new twist for the synthesis of coordination
 polymers.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3140
_journal_page_last               3148
_journal_paper_doi               10.1039/b703911e
_journal_year                    2007
_chemical_formula_moiety         'C8 H6 Cu2 I2 N4'
_chemical_formula_sum            'C8 H6 Cu2 I2 N4'
_chemical_formula_weight         539.05
_chemical_name_common
'Copper(i) Iodide 2:1 Complex with 4,4'-Bipyridazine'
_chemical_name_systematic
;
Copper(I) Iodide 2:1 Complex with 4,4'-Bipyridazine
;
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 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            4
_cell_length_a                   10.1405(5)
_cell_length_b                   10.1405(5)
_cell_length_c                   11.9784(7)
_cell_measurement_reflns_used    11901
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.84
_cell_volume                     1231.74(11)
_computing_cell_refinement       'SMART-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SMART-NT (Bruker, 1998)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex CCD 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11901
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.441
_exptl_absorpt_correction_T_max  0.3618
_exptl_absorpt_correction_T_min  0.3230
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0117
_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)+(0.0114P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0238
_refine_ls_wR_factor_ref         0.0240
_reflns_number_gt                1409
_reflns_number_total             1478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703911e.txt
_cod_data_source_block           (9)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_Hall     'P 4nw 2abw '
_cod_original_sg_symbol_H-M      'P 4(3)2(1)2 '
_cod_database_code               7005654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59427(3) 0.02883(3) -0.12512(2) 0.02612(7) Uani 1 1 d . . .
I1 I 0.726470(16) 0.053282(16) 0.060164(13) 0.02692(4) Uani 1 1 d . . .
N1 N 0.71334(19) -0.00881(19) -0.26072(15) 0.0209(4) Uani 1 1 d . . .
N2 N 0.6581(2) 0.0069(2) -0.36284(15) 0.0225(4) Uani 1 1 d . . .
C1 C 0.8302(2) -0.0659(3) -0.25263(18) 0.0245(5) Uani 1 1 d . . .
H1 H 0.861(3) -0.073(3) -0.180(2) 0.023(6) Uiso 1 1 d . . .
C2 C 0.9011(3) -0.1134(3) -0.34394(18) 0.0265(5) Uani 1 1 d . . .
H2 H 0.979(3) -0.161(3) -0.334(2) 0.041(9) Uiso 1 1 d . . .
C4 C 0.7232(2) -0.0341(2) -0.45243(17) 0.0240(4) Uani 1 1 d . . .
H4 H 0.678(3) -0.024(3) -0.521(2) 0.036(8) Uiso 1 1 d . . .
C3 C 0.8460(2) -0.0970(2) -0.44833(18) 0.0204(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.03032(15) 0.02814(16) 0.01990(12) -0.00010(12) 0.00186(11) -0.00130(12)
I1 0.02623(8) 0.03162(9) 0.02289(6) 0.00085(7) -0.00354(6) -0.00288(6)
N1 0.0238(10) 0.0224(9) 0.0166(8) 0.0002(7) -0.0019(7) 0.0012(8)
N2 0.0228(10) 0.0273(10) 0.0175(8) 0.0002(8) 0.0002(8) 0.0033(8)
C1 0.0237(12) 0.0312(13) 0.0186(10) -0.0001(10) -0.0039(9) 0.0036(10)
C2 0.0237(12) 0.0302(14) 0.0256(11) -0.0008(10) -0.0025(9) 0.0042(10)
C4 0.0273(12) 0.0282(12) 0.0165(9) 0.0004(9) -0.0011(9) 0.0043(9)
C3 0.0196(10) 0.0205(10) 0.0210(10) -0.0023(9) 0.0011(9) 0.0000(8)
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'
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
N1 Cu1 N2 97.79(8) . 4 ?
N1 Cu1 I1 112.82(5) . . ?
N2 Cu1 I1 104.11(5) 4 . ?
N1 Cu1 I1 104.08(5) . 3_544 ?
N2 Cu1 I1 118.10(6) 4 3_544 ?
I1 Cu1 I1 118.259(12) . 3_544 ?
Cu1 I1 Cu1 78.691(10) . 4 ?
C1 N1 N2 119.22(19) . . ?
C1 N1 Cu1 123.27(15) . . ?
N2 N1 Cu1 116.60(14) . . ?
C4 N2 N1 119.17(19) . . ?
C4 N2 Cu1 121.71(16) . 3_544 ?
N1 N2 Cu1 119.12(14) . 3_544 ?
N1 C1 C2 123.7(2) . . ?
N1 C1 H1 113.6(16) . . ?
C2 C1 H1 122.7(16) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 H2 121.0(18) . . ?
C1 C2 H2 121.3(18) . . ?
N2 C4 C3 123.9(2) . . ?
N2 C4 H4 115.0(18) . . ?
C3 C4 H4 120.9(18) . . ?
C2 C3 C4 116.5(2) . . ?
C2 C3 C3 123.5(3) . 7_644 ?
C4 C3 C3 119.7(2) . 7_644 ?
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
Cu1 N1 2.0595(19) . ?
Cu1 N2 2.097(2) 4 ?
Cu1 I1 2.6047(4) . ?
Cu1 I1 2.6185(4) 3_544 ?
N1 C1 1.323(3) . ?
N1 N2 1.355(2) . ?
N2 C4 1.327(3) . ?
C1 C2 1.394(3) . ?
C1 H1 0.93(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.93(3) . ?
C4 C3 1.399(3) . ?
C4 H4 0.94(3) . ?
C3 C3 1.484(4) 7_644 ?
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
N1 Cu1 I1 Cu1 -136.20(6) . . . 4 ?
N2 Cu1 I1 Cu1 -31.28(6) 4 . . 4 ?
I1 Cu1 I1 Cu1 102.061(6) 3_544 . . 4 ?
N2 Cu1 N1 C1 -83.3(2) 4 . . . ?
I1 Cu1 N1 C1 25.6(2) . . . . ?
I1 Cu1 N1 C1 155.07(18) 3_544 . . . ?
N2 Cu1 N1 N2 85.72(19) 4 . . . ?
I1 Cu1 N1 N2 -165.35(14) . . . . ?
I1 Cu1 N1 N2 -35.91(16) 3_544 . . . ?
C1 N1 N2 C4 -0.8(3) . . . . ?
Cu1 N1 N2 C4 -170.25(17) . . . . ?
C1 N1 N2 Cu1 178.87(18) . . . 3_544 ?
Cu1 N1 N2 Cu1 9.4(2) . . . 3_544 ?
N2 N1 C1 C2 -0.8(4) . . . . ?
Cu1 N1 C1 C2 168.0(2) . . . . ?
N1 C1 C2 C3 1.2(4) . . . . ?
N1 N2 C4 C3 1.9(4) . . . . ?
Cu1 N2 C4 C3 -177.73(18) 3_544 . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C3 -173.62(18) . . . 7_644 ?
N2 C4 C3 C2 -1.4(4) . . . . ?
N2 C4 C3 C3 172.34(19) . . . 7_644 ?
