Tuning the Photoinduced O2-Evolving Reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+Manganese−Oxo Cubane Complexes
Wu, Jian-Zhong; De Angelis, Filippo; Carrell, Thomas G.; Yap, Glenn P. A.; Sheats, John; Car, Roberto; Dismukes, G. Charles; Inorganic Chemistry 45 (2006) 189–195; doi:10.1021/ic051587r

data_4331818
_publ_section_title
;
 Tuning the Photoinduced O2-Evolving Reactivity of Mn4O47+, Mn4O46+, and
 Mn4O3(OH)6+Manganese&#x2212;Oxo Cubane Complexes
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              189
_journal_page_last               195
_journal_paper_doi               10.1021/ic051587r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C86 H88 Cl Mn4 N O32 P6'
_chemical_formula_weight         2088.60
_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                109.559(2)
_cell_angle_beta                 105.012(2)
_cell_angle_gamma                99.131(3)
_cell_formula_units_Z            2
_cell_length_a                   15.457(2)
_cell_length_b                   15.921(2)
_cell_length_c                   20.662(3)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.33
_cell_volume                     4456.4(10)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49730
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         19912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+6.8664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                17586
_reflns_number_total             19912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051587rsup1.cif
_cod_data_source_block           chad003
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4456.7(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331818