High nuclearity manganese(iii) compounds containing phenol-pyrazole ligands: the influence of the ligand on the core geometry
Viciano-Chumillas, Marta; de Ruiter, Graham; Tanase, Stefania; Smits, Jan M. M.; de Gelder, René; Mutikainen, Ilpo; Turpeinen, Urho; de Jongh, L. Jos; Reedijk, Jan; Dalton Transactions 39 (2010) 4991–; doi:10.1039/b924776a

data_7025055
_publ_section_title
;
 High nuclearity manganese(iii) compounds containing phenol-pyrazole
 ligands: the influence of the ligand on the core geometry
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4991
_journal_paper_doi               10.1039/b924776a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C84 H84 Mn8 N16 O18'
_chemical_formula_weight         2045.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.82(3)
_cell_angle_beta                 69.50(3)
_cell_angle_gamma                84.94(3)
_cell_formula_units_Z            2
_cell_length_a                   15.284(3)
_cell_length_b                   15.918(3)
_cell_length_c                   18.924(3)
_cell_measurement_reflns_used    60496
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.99
_cell_volume                     4273.8(16)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60496
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         16578
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+8.1989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                11208
_reflns_number_total             16578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924776a.txt
_cod_data_source_block           mvc278
_cod_original_cell_volume        4273.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025055