Protonation and Dehydration Reactions of the Mn4O4L6 Cubane and Synthesis and Crystal Structure of the Oxidized Cubane [Mn4O4L6]+: A Model for the Photosynthetic Water Oxidizing Complex
Wolfgang F. Ruettinger; Douglas M. Ho; G. Charles Dismukes; Inorganic Chemistry 38 (1999) 1036–1037; doi:10.1021/ic981145y

data_4321839
_publ_section_title
;
 Protonation and Dehydration Reactions of the Mn4O4L6 Cubane and Synthesis
 and Crystal Structure of the Oxidized Cubane [Mn4O4L6]+: A Model for the
 Photosynthetic Water Oxidizing Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1036
_journal_page_last               1037
_journal_paper_doi               10.1021/ic981145y
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C75 H63 F3 Mn4 N O19 P6 S'
_chemical_formula_weight         1776.90
_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
_cell_angle_alpha                110.2338(4)
_cell_angle_beta                 97.9111(6)
_cell_angle_gamma                102.5313(6)
_cell_formula_units_Z            2
_cell_length_a                   13.8831(1)
_cell_length_b                   16.7261(2)
_cell_length_c                   18.7014(2)
_cell_measurement_reflns_used    84775
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.20
_cell_volume                     3868.89(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans; 800 1\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84775
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    none
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   0.984
_refine_ls_hydrogen_treatment    'xyz riding, U(H)=1.2U(C) or 1.5U(Cmethyl)'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         22293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      0.984
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+3.9971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1155
_refine_ls_wR_factor_obs         0.0940
_reflns_number_observed          17382
_reflns_number_total             22301
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981145y.cif
_cod_data_source_block           gcd001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+3.9971P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+3.9971P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3868.88(7)
_cod_database_code               4321839