N,N,N',N'-Tetrakis(2-quinolylmethyl)-2-hydroxy-1,3-propanediamine (Htqhpn) as a Supporting Ligand for a Low-Valent (μ-O)2 Tetranuclear Manganese Core
Yuji Mikata; Motoko Wakamatsu; Haruka So; Yuriko Abe; Masahiro Mikuriya; Kôichi Fukui; Shigenobu Yano; Inorganic Chemistry 44 (2005) 7268–7270; doi:10.1021/ic050582r

data_4309741
_publ_section_title
;
N,N,N',N'-Tetrakis(2-quinolylmethyl)-2-hydroxy-1,3-propanediamine
(Htqhpn) as a Supporting Ligand for a Low-Valent (\m-O)2 Tetranuclear
Manganese Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7268
_journal_page_last               7270
_journal_paper_doi               10.1021/ic050582r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C43 H38 N6 O '
_chemical_formula_sum            'C43 H38 N6 O'
_chemical_formula_weight         654.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.573(11)
_cell_angle_beta                 80.353(12)
_cell_angle_gamma                77.915(12)
_cell_formula_units_Z            2
_cell_length_a                   10.2413(2)
_cell_length_b                   11.1121(2)
_cell_length_c                   16.3122(2)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1729.47(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9719
_diffrn_measured_fraction_theta_max 0.9542
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13787
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6263
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.9000sigma^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0990
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_reflns_number_total             7570
_reflns_threshold_expression     F^2^>2.0sigma(F^2^)
_cod_data_source_file            ic050582rsi20050824_094632_2.cif
_cod_data_source_block           '__Q4C3OH2'
_cod_original_cell_volume        1729.5(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C43 H38 N6 O '
_cod_database_code               4309741