Selective synthesis and crystal structures of manganese(I) complexes with a bi- or tridentate terpyridine ligand
Wadayama, Kosei; Takase, Tsugiko; Oyama, Dai; Acta Crystallographica Section E 76 (2020) 1139–1142; doi:10.1107/S2056989020008178

data_2243455
_publ_section_title
;
 Selective synthesis and crystal structures of manganese(I) complexes with
 a bi- or tridentate terpyridine ligand
;
_journal_coeditor_code           WM5569
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1139
_journal_page_last               1142
_journal_paper_doi               10.1107/S2056989020008178
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Mn Br (C21 H15 N3) (C O)2]'
_chemical_formula_moiety         'C23 H15 Br Mn N3 O2'
_chemical_formula_sum            'C23 H15 Br Mn N3 O2'
_chemical_formula_weight         500.23
_chemical_name_systematic
<i>cis</i>-Bromidodicarbonyl(4'-phenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i><i>,N</i>',<i>N</i>'')manganese(I)
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.767(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.497(3)
_cell_length_b                   14.123(5)
_cell_length_c                   13.504(4)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     1988.0(11)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020), ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2019), PLATON (Spek, 2020),
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.038
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>, Rigaku, 1998)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0039P)^2^+5.6867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                4016
_reflns_number_total             4518
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            wm5569sup1.cif
_cod_data_source_block           II
_cod_database_code               2243455
_shelx_hkl_checksum              23690
_shelx_res_checksum              99091
_cod_database_fobs_code 2243455