#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:20:24 +0300 (Sat, 06 May 2023) $
#$Revision: 283565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312101
loop_
_publ_author_name
'Näther, Christian'
'Jess, Inke'
_publ_section_title
;
 Syntheses, crystal structures and thermal properties of
 catena-poly[cadmium(II)-di-μ-bromido-μ-pyridazine-κ²
 N ¹:N ²] and
 catena-poly[cadmium(II)-di-μ-iodido-μ-pyridazine-κ²
 N ¹:N ²].
;
_journal_coeditor_code           HB8056
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              302
_journal_page_last               307
_journal_paper_doi               10.1107/S2056989023002001
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cd Br2 (C4 H4 N2)]'
_chemical_formula_moiety         'C4 H4 Br2 Cd N2'
_chemical_formula_sum            'C4 H4 Br2 Cd N2'
_chemical_formula_weight         352.31
_chemical_name_systematic
catena-Poly[cadmium(II)-di-μ-bromido-μ-pyridazine-κ²N¹:N²]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2540(2)
_cell_length_b                   7.7223(2)
_cell_length_c                   13.2910(4)
_cell_measurement_reflns_used    4638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.2240
_cell_measurement_theta_min      3.0370
_cell_volume                     744.53(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.253
_diffrn_reflns_theta_min         3.051
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.143
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0195
_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)+(0.0315P)²+0.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                684
_reflns_number_total             769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8056sup1.cif
_cod_data_source_block           1
_cod_database_code               2312101
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.250000 0.250000 0.250000 0.02829(10) Uani d 1 . .
Br Br1 0.500000 0.49073(3) 0.18013(2) 0.03175(10) Uani d 1 . .
N N1 0.4072(3) 0.250000 0.40756(16) 0.0294(4) Uani d 1 . .
C C1 0.3181(4) 0.250000 0.4947(2) 0.0365(6) Uani d 1 . .
H H1 0.189944 0.250000 0.493718 0.044 Uiso calc 1 . .
C C2 0.4065(4) 0.250000 0.5870(2) 0.0369(6) Uani d 1 . .
H H2 0.340042 0.250000 0.646880 0.044 Uiso calc 1 . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Cd1 Br1 . 13 180.0 n
Br1 Cd1 Br1 13 2_655 95.243(9) y
Br1 Cd1 Br1 2_655 14_455 180.0 ?
Br1 Cd1 Br1 13 14_455 84.757(9) y
Br1 Cd1 Br1 . 14_455 95.244(9) ?
Br1 Cd1 Br1 . 2_655 84.756(9) ?
N1 Cd1 Br1 13 2_655 91.08(4) y
N1 Cd1 Br1 . . 88.92(4) y
N1 Cd1 Br1 . 13 91.08(4) ?
N1 Cd1 Br1 13 13 88.92(4) ?
N1 Cd1 Br1 . 14_455 91.08(4) ?
N1 Cd1 Br1 . 2_655 88.92(4) ?
N1 Cd1 Br1 13 . 91.08(4) ?
N1 Cd1 Br1 13 14_455 88.92(4) ?
N1 Cd1 N1 . 13 180.0 ?
Cd1 Br1 Cd1 . 2_655 82.223(7) ?
N1 N1 Cd1 2_655 . 118.58(5) ?
C1 N1 Cd1 . . 122.26(19) ?
C1 N1 N1 . 2_655 119.16(16) ?
N1 C1 H1 . . 118.4 ?
N1 C1 C2 . . 123.3(3) ?
C2 C1 H1 . . 118.4 ?
C1 C2 H2 . . 121.2 ?
C2 C2 C1 2_655 . 117.57(17) ?
C2 C2 H2 2_655 . 121.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 Br1 . 2.75806(19) y
Cd1 Br1 14_455 2.75806(19) ?
Cd1 Br1 2_655 2.75806(19) ?
Cd1 Br1 13 2.7581(2) ?
Cd1 N1 . 2.385(2) y
Cd1 N1 13 2.385(2) ?
N1 N1 2_655 1.346(4) ?
N1 C1 . 1.326(4) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.385(4) ?
C2 C2 2_655 1.357(6) ?
C2 H2 . 0.9300 ?

_cod_database_fobs_code 2312101
