Cluster-based networks: assembly of a (4,4) layer and a rare T-shaped bilayer from [MnIII2MnII4O2(RCOO)10] coordination clusters
Malaestean, Iurie L.; Ellern, Arkady; van Leusen, Jan; Kravtsov, Victor C.; Kögerler, Paul; Baca, Svetlana G.; CrystEngComm 16 (2014) 6523–; doi:10.1039/c4ce00504j

data_7216413
_publ_section_title
;
 Cluster-based networks: assembly of a (4,4) layer and a rare T-shaped
 bilayer from [MnIII2MnII4O2(RCOO)10] coordination clusters
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6523
_journal_paper_doi               10.1039/c4ce00504j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C60 H86 Mn6 N4 O22 S4, C4 H8 O, 3 (C2 H6 O)'
_chemical_formula_sum            'C70 H112 Mn6 N4 O26 S4'
_chemical_formula_weight         1883.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.693(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.930(8)
_cell_length_b                   12.816(3)
_cell_length_c                   48.811(14)
_cell_measurement_temperature    173.(2)
_cell_volume                     17386(8)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            57254
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              X-Ray
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7856
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
Huge voids were found in crystall lattice, therefore SQUEEZE was
used to treat diffuces solvent in those voids. 634 uncounted 
electrons were found in a C-centered monoclinic unit sell which
is in a good accordance with 3 EtOH molecules per cluster.

UNIT instruction was corrected to take into account this diffused
solvent molecules.

;
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12459
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+489.5515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                9430
_reflns_number_total             12459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00504j2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7216411--7216413.cif.'
_cod_original_cell_volume        17386.(8)
_cod_database_code               7216413