Crystal structure of bis-{3-(3,4-di-meth-oxy-phen-yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)-methanol-chloro-form (1/2/2).
Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu; Seredyuk, Maksym; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 962–966; doi:10.1107/S2056989023008423

data_2312388
_publ_section_title
;
 Crystal structure of
 bis-{3-(3,4-di-meth-oxy-phen-yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)-methanol-chloro-form
 (1/2/2).
;
_journal_coeditor_code           TX2075
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              962
_journal_page_last               966
_journal_paper_doi               10.1107/S2056989023008423
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Fe (C18 H15 N6 O2)2], 2C H4 O, 2C H Cl3'
_chemical_formula_moiety         'C36 H30 Fe N12 O4, 2(C H Cl3), 2(C H4 O)'
_chemical_formula_sum            'C40 H40 Cl6 Fe N12 O6'
_chemical_formula_weight         1053.39
_chemical_name_systematic
;
Bis{3-(3,4-dimethoxyphenyl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-\
1,2,4-triazol-3-ato}iron(II)--methanol--chloroform (1/2/2)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
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_cell_length_a                   12.7195(9)
_cell_length_b                   10.281(3)
_cell_length_c                   36.735(3)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      22.0950
_cell_measurement_theta_min      2.0100
_cell_volume                     4803.8(15)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_collection
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CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
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CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
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Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_min         1.947
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0791
_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^)+(0.0352P)^2^+1.3579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2962
_reflns_number_total             5510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2075sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4804.0(13)
_cod_database_code               2312388
_shelx_hkl_checksum              75463
_shelx_res_checksum              14583
_cod_database_fobs_code 2312388