Tridecanuclear and docosanuclear manganese phosphonate clusters with slow magnetic relaxation.
Ma, Yun-Sheng; Song, You; Li, Yi-Zhi; Zheng, Li-Min; Inorganic chemistry 46 (2007) 5459–5461; doi:10.1021/ic070104b

data_4339758
_publ_section_title
;
 Tridecanuclear and docosanuclear manganese phosphonate clusters with slow
 magnetic relaxation.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5459
_journal_page_last               5461
_journal_paper_doi               10.1021/ic070104b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C90 H148 Mn13 N6 O42 P10, 8(C5 H5 N), 3(H1.60 O0.80), 0.6(H2 O)'
_chemical_formula_sum            'C130 H194 Mn13 N14 O45 P10'
_chemical_formula_weight         3696.91
_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                64.790(3)
_cell_angle_beta                 89.451(4)
_cell_angle_gamma                65.596(3)
_cell_formula_units_Z            1
_cell_length_a                   15.685(3)
_cell_length_b                   18.024(3)
_cell_length_c                   18.425(3)
_cell_measurement_reflns_used    839
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.75
_cell_volume                     4203.2(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39215
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2000)
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1907
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     970
_refine_ls_number_reflns         16522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                12663
_reflns_number_total             16522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070104b-file004.cif
_cod_data_source_block           60721bm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4203.4(13)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4339758