Geometrical variations of two manganese(II) complexes with closely related quinoline-based tripodal ligands
Frey, Steven T.; Ballot, Jasper G.; Hands, Allison; Cirka, Haley A.; Rinaolo, Katheryn C.; Phalkun, Nich N.; Kaur, Manpreet; Jasinski, Jerry P.; Acta Crystallographica Section E 77 (2021) 982–988; doi:10.1107/S2056989021009786

data_2243927
_publ_section_title
;
 Geometrical variations of two manganese(II) complexes with closely
 related quinoline-based tripodal ligands
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              982
_journal_page_last               988
_journal_paper_doi               10.1107/S2056989021009786
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Mn (C2 H3 O2) (C22 H21 N3 O1) (C1 H4 O1)] (C24 H20 B), C H4 O'
_chemical_formula_moiety         'C25 H28 Mn N3 O4 +, C24 H20 B -, C H4 O'
_chemical_formula_sum            'C50 H52 B Mn N3 O5'
_chemical_formula_weight         840.69
_chemical_name_systematic
'(Acetato-\k<i>O</i>)[2-hydroxy-<i>N</i>,<i>N</i>-bis(quinolin-2-ylmethyl)ethanamine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>](methanol-\k<i>O</i>)manganese(II) tetraphenylborate methanol monosolvate'
_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'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_c                   23.9618(9)
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;
CrysAlisPro (Rigaku OD, 2019)
;
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CrysAlisPro (Rigaku OD, 2019)
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CrysAlisPro (Rigaku OD, 2019)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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ShelXL (Sheldrick, 2015b)
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ShelXT (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Gemini Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
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_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.358
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;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
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_refine_ls_number_reflns         14443
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.040
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_refine_ls_R_factor_gt           0.0542
_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^)+(0.0597P)^2^+1.7892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                10348
_reflns_number_total             14443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5024sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2243926--2243927.cif.'
_cod_original_cell_volume        4310.3(3)
_cod_database_code               2243927
_cod_database_fobs_code          2243927
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.913
_shelx_hkl_checksum              94869
_shelx_res_checksum              1549