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_2243926
_publ_section_title
;
 Geometrical variations of two manganese(II) complexes with closely
 related quinoline-based tripodal ligands
;
_journal_coeditor_code           ZL5024
_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
'[Mn2 (C2 H3 O2)2 (C23 H23 N3 O1)2] (C24 H20 B), 1.45C1 H2 Cl2'
_chemical_formula_moiety
'C50 H52 Mn2 N6 O6 2+, 2(C24 H20 B -), 1.45(C1 H2 Cl2)'
_chemical_formula_sum            'C99.45 H94.9 B2 Cl2.9 Mn2 N6 O6'
_chemical_formula_weight         1704.59
_chemical_name_systematic
'Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>'-bis{[2-methoxy-<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>]manganese(II)} bis(tetraphenylborate) dichloromethane 1.45-solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                96.842(4)
_cell_angle_beta                 105.959(3)
_cell_angle_gamma                111.907(4)
_cell_formula_units_Z            1
_cell_length_a                   11.6553(5)
_cell_length_b                   13.6846(7)
_cell_length_c                   16.1109(6)
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.9280
_cell_measurement_theta_min      3.0980
_cell_volume                     2220.3(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
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CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_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  0.0268
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27481
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.813
_diffrn_reflns_theta_min         2.562
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       prism
_exptl_crystal_F_000             891
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         14664
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0585P)^2^+0.9487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                10475
_reflns_number_total             14664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5024sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2243926--2243927.cif.'
_cod_original_cell_volume        2220.29(18)
_cod_original_formula_sum        'C99.45 H94.90 B2 Cl2.90 Mn2 N6 O6'
_cod_database_code               2243926
_cod_database_fobs_code          2243926
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              7975
_shelx_res_checksum              72112