Aggregation of tetranuclear Mn building blocks with alkali ion. Syntheses, crystal structures and chemical behaviors of monomer, dimer and polymer containing [Mn4(mu3-O)2]8+ units.
Huang, Deguang; Zhang, Xiaofeng; Ma, Chengbing; Chen, Hui; Chen, Changneng; Liu, Qiutian; Zhang, Chunxi; Liao, Daizheng; Li, Licun; Dalton transactions (Cambridge, England : 2003)  (2007) 680–688; doi:10.1039/b609948c

data_7004833
_publ_section_title
;
 Aggregation of tetranuclear Mn building blocks with alkali ion.
 Syntheses, crystal structures and chemical behaviors of monomer, dimer
 and polymer containing [Mn4(mu3-O)2]8+ units.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              680
_journal_page_last               688
_journal_paper_doi               10.1039/b609948c
_journal_year                    2007
_chemical_formula_moiety         '[Mn4O2(AcO)7(pyz)2]2(CH3CN)Na(Et4N)'
_chemical_formula_sum            'C58 H77 Mn8 N10 Na O40'
_chemical_formula_weight         2016.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.861(5)
_cell_length_b                   25.778(5)
_cell_length_c                   16.294(3)
_cell_measurement_reflns_used    28237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.39
_cell_volume                     8059(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Weissenberg IP'
_diffrn_measurement_method       '\w 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16656
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9123
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                6299
_reflns_number_total             9123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609948c.txt
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        8058(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004833