Synthesis and crystal structure of catena-poly[cobalt(II)-di-μ-chlorido-μ-pyridazine-κ2 N 1:N 2]
Näther, Christian; Jess, Inke; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023007065

data_2022856
_publ_section_title
;
 Synthesis and crystal structure of
 catena-poly[cobalt(II)-di-\m-chlorido-\m-pyridazine-\k2 N 1:N 2]
;
_journal_coeditor_code           HB8073
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007065
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Co Cl2 (C4 H4 N2)]'
_chemical_formula_moiety         'C4 H4 Cl2 Co N2'
_chemical_formula_sum            'C4 H4 Cl2 Co N2'
_chemical_formula_weight         209.92
_chemical_name_systematic
<i>catena</i>-poly[cobalt(II)-di-\m-chlorido-\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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.69350(10)
_cell_length_b                   7.20240(10)
_cell_length_c                   12.7978(2)
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.2240
_cell_measurement_theta_min      6.9070
_cell_volume                     616.973(16)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3164
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.178
_diffrn_reflns_theta_min         6.920
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    28.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.338
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0203
_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/[\s^2^(Fo^2^)+(0.0390P)^2^+0.9618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                386
_reflns_number_total             395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8073sup1.cif
_cod_data_source_block           I
_cod_database_code               2022856
_shelx_hkl_checksum              43075
_shelx_res_checksum              53006
_cod_database_fobs_code 2022856