Testing the High Spin MnII9WV6Cluster as Building Block for Three-Dimensional Coordination Networks
Podgajny, Robert; Nitek, Wojciech; Rams, Michał; Sieklucka, Barbara; Crystal Growth & Design 8 (2008) 3817–; doi:10.1021/cg800470e

data_4503789
_publ_section_title
;
 Testing the High Spin MnII9WV6Cluster as Building Block for
 Three-Dimensional Coordination Networks
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3817
_journal_paper_doi               10.1021/cg800470e
_journal_volume                  8
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C80 H30 Mn9 N60 W6'
_chemical_formula_sum            'C132 H32 Mn9 N56 O26 W6'
_chemical_formula_weight         4415.7
_chemical_name_common            RP284
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2008-05-05T08:20:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.5520(10)
_cell_angle_beta                 115.3950(10)
_cell_angle_gamma                98.3060(10)
_cell_formula_units_Z            1
_cell_length_a                   17.1569(2)
_cell_length_b                   17.3835(2)
_cell_length_c                   19.2530(2)
_cell_measurement_reflns_used    20297
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     4842.75(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0170043
_diffrn_orient_matrix_UB_12      0.0569461
_diffrn_orient_matrix_UB_13      0.0313377
_diffrn_orient_matrix_UB_21      0.0333266
_diffrn_orient_matrix_UB_22      0.0017237
_diffrn_orient_matrix_UB_23      0.0518001
_diffrn_orient_matrix_UB_31      0.0383845
_diffrn_orient_matrix_UB_32      0.0472797
_diffrn_orient_matrix_UB_33      -0.0022411
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.077
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42821
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    4.177
_exptl_absorpt_correction_T_max  0.6801
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2093
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.509
_refine_diff_density_min         -1.55
_refine_diff_density_rms         0.381
_refine_ls_extinction_coef       0.00256(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         27604
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+23.0350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                20030
_reflns_number_total             27604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800470e_si_002.cif
_cod_data_source_block           rp284
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4842.74(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503789