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_7025054
_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            'C78.5 H85 Br2 Cl3 Mn6 N14 O14.5'
_chemical_formula_weight         2052.42
_chemical_name_systematic
;
?
;
_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                 103.478(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.589(2)
_cell_length_b                   28.014(4)
_cell_length_c                   24.429(4)
_cell_measurement_reflns_used    133876
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.44
_cell_volume                     9709(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            133876
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.7466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         19030
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0647P)^2^+32.1520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                13305
_reflns_number_total             19030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924776a.txt
_cod_data_source_block           gdrc010
_cod_original_cell_volume        9709(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C78.50 H85 Br2 Cl3 Mn6 N14 O14.50'
_cod_database_code               7025054