Syntheses, crystal structures and thermal properties of <i>catena</i>-poly[cadmium(II)-di-μ-bromido-μ-pyridazine-κ<sup>2</sup> <i>N</i> <sup>1</sup>:<i>N</i> <sup>2</sup>] and <i>catena</i>-poly[cadmium(II)-di-μ-iodido-μ-pyridazine-κ<sup>2</sup> <i>N</i> <sup>1</sup>:<i>N</i> <sup>2</sup>].
Näther, Christian; Jess, Inke; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 302–307; doi:10.1107/S2056989023002001

data_2312102
_publ_section_title
;
 Syntheses, crystal structures and thermal properties of
 <i>catena</i>-poly[cadmium(II)-di-&#x3bc;-bromido-&#x3bc;-pyridazine-&#x3ba;<sup>2</sup>
 <i>N</i> <sup>1</sup>:<i>N</i> <sup>2</sup>] and
 <i>catena</i>-poly[cadmium(II)-di-&#x3bc;-iodido-&#x3bc;-pyridazine-&#x3ba;<sup>2</sup>
 <i>N</i> <sup>1</sup>:<i>N</i> <sup>2</sup>].
;
_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 I2 (C4 H4 N2)]'
_chemical_formula_moiety         'C4 H4 Cd I2 N2'
_chemical_formula_sum            'C4 H4 Cd I2 N2'
_chemical_formula_weight         446.29
_chemical_name_systematic
<i>catena</i>-Poly[cadmium(II)-di-\m-iodido-\m-pyridazine-\k^2^<i>N</i>^1^:<i>N</i>^2^]
_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'
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;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5740(2)
_cell_length_b                   8.2979(2)
_cell_length_c                   13.5363(4)
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4030
_cell_measurement_theta_min      2.8630
_cell_volume                     850.73(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
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CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
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CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
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DIAMOND (Brandenburg, 1999)
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Publcif (Westrip, 2010)
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<i>SHELXL2016/6</i> (Sheldrick, 2015b)
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<i>SHELXT2014/4</i> (Sheldrick, 2015a)
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_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w 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  0.0366
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.375
_diffrn_reflns_theta_min         2.879
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38174
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;
(CrysalisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.484
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.558
_refine_ls_extinction_coef       0.00206(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.8677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                857
_reflns_number_total             889
_reflns_threshold_expression     'I > 2\s(I)'
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