A trinuclear complex containing MnII MnIII MnIV, radicals, quinone and chloride ligands potentially relevant to PS II.
Mukherjee, Chandan; Weyhermüller, Thomas; Wieghardt, Karl; Chaudhuri, Phalguni; Dalton transactions (Cambridge, England : 2003)  (2006) 2169–2171; doi:10.1039/b601581f

data_7007204
_publ_section_title
;
 A trinuclear complex containing MnII MnIII MnIV, radicals, quinone and
 chloride ligands potentially relevant to PS II.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2169
_journal_page_last               2171
_journal_paper_doi               10.1039/b601581f
_journal_year                    2006
_chemical_formula_moiety         '[C84 H104 Cl Mn3 N4 O8], 2 MeCN'
_chemical_formula_sum            'C88 H110 Cl Mn3 N6 O8'
_chemical_formula_weight         1580.09
_chemical_name_systematic
;
?
;
_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                103.201(6)
_cell_angle_beta                 92.060(6)
_cell_angle_gamma                97.692(6)
_cell_formula_units_Z            2
_cell_length_a                   16.1719(8)
_cell_length_b                   16.1921(9)
_cell_length_c                   16.7326(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4217.3(4)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'220 images at 1.8 deg. stepwise rotation in omega and phi, 720 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32092
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         12983
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0468P)^2^+14.8242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                8510
_reflns_number_total             12983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601581f.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4217.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007204