Synthesis, characterization and structural analysis of complexes from 2,2':6',2''-terpyridine derivatives with transition metals.
Fajardo, Daniel A.; Arteaga, Danny; Ellena, Javier; Santiago, Pedro H. O.; D'Vries, Richard F; Lenis, Luis Alberto; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624004224

data_2312504
_publ_section_title
;
 Synthesis, characterization and structural analysis of complexes from
 2,2':6',2''-terpyridine derivatives with transition metals.
;
_journal_coeditor_code           ZO3044
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624004224
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Mn (C21 H15 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C42 H30 Mn N6 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C42 H30 Cl2 Mn N6 O8'
_chemical_formula_weight         872.56
_chemical_name_systematic
;
Bis(4'-phenyl-2,2':6',2''-terpyridine)manganese(II) bis(perchlorate)
;
_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   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.8780(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.51026(18)
_cell_length_b                   12.5149(2)
_cell_length_c                   31.2962(6)
_cell_measurement_reflns_used    38088
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.0670
_cell_measurement_theta_min      2.6180
_cell_volume                     3698.07(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg <i>et al.</i>, 2006) and
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>) and
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>) and
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            63288
_diffrn_reflns_theta_full        30.4405
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.553
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.5012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                8250
_reflns_number_total             9547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3044sup1.cif
_cod_data_source_block           MnPhTPY
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312504
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              14338
_shelx_res_checksum              36733
_cod_database_fobs_code 2312504