Manganese(iii) compounds with phenol–pyrazole based-ligands: impact of the co-ligand and the carboxylate ligand on the trinuclear core [Mn3(μ3-O)(phpzR)3(O2CR′)n]1−n
Viciano-Chumillas, Marta; Tanase, Stefania; Mutikainen, Ilpo; Turpeinen, Urho; Jos de Jongh, L.; Reedijk, Jan; Dalton Transactions  (2009) 7445–7453; doi:10.1039/b905396d

data_7002164
_publ_section_title
;
 Manganese(iii) compounds with phenol--pyrazole based-ligands: impact
 of the co-ligand and the carboxylate ligand on the trinuclear core
 [Mn3(\m3-O)(phpzR)3(O2CR&#x2032;)n]1&#x2212;n
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7445
_journal_page_last               7453
_journal_paper_doi               10.1039/b905396d
_journal_year                    2009
_chemical_formula_moiety         'C44 H34 Mn3 N6 O8, C16 H36 N'
_chemical_formula_sum            'C60 H70 Mn3 N7 O8'
_chemical_formula_weight         1182.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4030(10)
_cell_length_b                   21.1640(10)
_cell_length_c                   24.603(2)
_cell_measurement_reflns_used    52929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.14
_cell_volume                     5577.7(9)
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52922
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         12736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+3.5501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                8686
_reflns_number_total             12736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905396d.txt
_cod_data_source_block           mvc2862
_cod_original_cell_volume        5577.7(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002164