Poly[[μ3-2-(benzotriazol-1-yl)acetato-κ3 O:O′:N 3]chlorido(ethanol-κO)cobalt(II)]
Zheng, Yun-Yun; Su, De-Sen; Yao, Qing-Hua; Huang, Min-Min; IUCrData 9 (2024) x240630–; doi:10.1107/S2414314624006308

data_1572119
_publ_section_title
;
 Poly[[\m3-2-(benzotriazol-1-yl)acetato-\k3 O:O&#x2032;:N
 3]chlorido(ethanol-\kO)cobalt(II)]
;
_journal_coeditor_code           HB4477
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x240630
_journal_paper_doi               10.1107/S2414314624006308
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Co (C8 H6 N3 O2) Cl (C2 H6 O1)]'
_chemical_formula_moiety         'C10 H12 Cl Co N3 O3'
_chemical_formula_sum            'C10 H12 Cl Co N3 O3'
_chemical_formula_weight         316.61
_chemical_name_systematic
Poly[[\m~3~-2-(benzotriazol-1-yl)acetato-\k^3^<i>O</i>:<i>O</i>':<i>N</i>^3^]chlorido(ethanol-\k<i>O</i>)cobalt(II)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.681(2)
_cell_length_b                   18.411(4)
_cell_length_c                   13.163(3)
_cell_measurement_reflns_used    39979
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.61
_cell_volume                     2346.1(9)
_computing_cell_refinement
;
SAINT v6.28A (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT v6.28A (Bruker, 2002)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXD1997</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13580
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.518
_diffrn_reflns_theta_min         1.902
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0582P)^2^+2.3224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2337
_reflns_number_total             3058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4477.cif
_cod_data_source_block           I
_cod_database_code               1572119
_shelx_hkl_checksum              59505
_shelx_res_checksum              29197
_shelxl_version_number           2.014