Synthesis and Structure of Heterospin Compounds Based on the [Mn6(O)2Piv10]- Cluster Unit and Nitroxide
Victor Ovcharenko; Elena Fursova; Galina Romanenko; Vladimir Ikorskii; Inorganic Chemistry 43 (2004) 3332–3334; doi:10.1021/ic049859y

data_4311073
_publ_section_title
;
 Synthesis and Structure of Heterospin Compounds Based on the
 [Mn6(O)2Piv10]- Cluster Unit and Nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3332
_journal_page_last               3334
_journal_paper_doi               10.1021/ic049859y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C64.5 H111 Cl Mn6 N2 O25.5'
_chemical_formula_weight         1687.64
_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                83.949(6)
_cell_angle_beta                 88.167(6)
_cell_angle_gamma                89.857(7)
_cell_formula_units_Z            4
_cell_length_a                   13.904(4)
_cell_length_b                   22.851(6)
_cell_length_c                   27.277(8)
_cell_measurement_temperature    273(2)
_cell_volume                     8614(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1086
_diffrn_reflns_av_sigmaI/netI    0.3891
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37578
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.951
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3532
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.00249(9)
_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   0.831
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2007
_refine_ls_number_reflns         24502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.2489
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          4.508
_refine_ls_shift/su_mean         0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                7276
_reflns_number_total             24502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049859ysi20040203_080612_1.cif
_cod_data_source_block           814
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C64.50 H111 Cl Mn6 N2 O25.50'
_cod_database_code               4311073