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_4309742
_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         'C106 H116 Cl4 N18 Mn4 O24 '
_chemical_formula_sum            'C106 H116 Cl4 Mn4 N18 O24'
_chemical_formula_weight         2387.75
_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                73.948(12)
_cell_angle_beta                 69.661(11)
_cell_angle_gamma                69.339(11)
_cell_formula_units_Z            1
_cell_length_a                   14.178(4)
_cell_length_b                   14.300(4)
_cell_length_c                   15.741(4)
_cell_measurement_reflns_used    7888
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2756.6(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 0.9697
_diffrn_measured_fraction_theta_max 0.9529
_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  0.031
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21800
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1238.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     767
_refine_ls_number_reflns         9956
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000sigma^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                8244
_reflns_number_total             12068
_reflns_threshold_expression     F^2^>2.0sigma(F^2^)
_cod_data_source_file            ic050582rsi20050824_094632_3.cif
_cod_data_source_block           '__Mn4Q4C3OH-AN'
_cod_original_cell_volume        2756.7(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C106 H116 Cl4 N18 Mn4 O24 '
_cod_database_code               4309742