Polymorphism of the dinuclear Co^III^–Schiff base complex [Co~2~(<i>o</i>-van-en)~3~]·4CH~3~CN (<i>o</i>-van-en is a salen-type ligand)
Vráblová, Anna; Černák, Juraj; Falvello, Larry R.; Tomás, Milagros; Acta Crystallographica Section C 75 (2019) 433–442; doi:10.1107/S2053229619003115

data_2021550
_publ_section_title
;
 Polymorphism of the dinuclear Co^III^--Schiff base complex
 [Co~2~(<i>o</i>-van-en)~3~]&#x00B7;4CH~3~CN (<i>o</i>-van-en is a
 salen-type ligand)
;
_journal_coeditor_code           KY3166
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              433
_journal_page_last               442
_journal_paper_doi               10.1107/S2053229619003115
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Co2 (C18 H18 N2 O4)3], 4C2 H3 N'
_chemical_formula_moiety         'C54 H54 Co2 N6 O12, 4(C2 H3 N)'
_chemical_formula_sum            'C62 H66 Co2 N10 O12'
_chemical_formula_weight         1261.10
_chemical_name_common
;[\m-Bis(3-methoxy-2-oxidobenzylidene)ethylenediamine]bis{[bis(3-methoxy-2-oxidobenzylidene)ethylenediamine]cobalt(III)} acetonitrile
tetrasolvate
;
_chemical_name_systematic
'{\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylylidene)]diphenolato}bis({6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylylidene)]diphenolato}cobalt(III)) acetonitrile tetrasolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 115.364(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   21.6501(4)
_cell_length_c                   11.9462(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9250
_cell_measurement_theta_min      2.6400
_cell_volume                     2906.24(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b),
WinGX (Farrugia, 2012),
PARST (Nardelli, 1983),
Mercury (Macrae <i>et al.</i>,  2008) and
CrystalExplorer (Spackman & Jayatilaka, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.92507
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0415P)^2^+2.4191P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                4887
_reflns_number_total             6530
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2021550--2021551.cif.'
_cod_original_cell_volume        2906.25(15)
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_cod_database_fobs_code          2021550
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              46505
_shelx_res_checksum              96444