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_7216412
_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_iupac          'C35 H53 Mn3 N2 O11 S2, C4 H8 O'
_chemical_formula_sum            'C39 H61 Mn3 N2 O12 S2'
_chemical_formula_weight         978.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.157(3)
_cell_length_b                   26.193(2)
_cell_length_c                   13.1814(12)
_cell_measurement_temperature    173.(2)
_cell_volume                     10066.8(16)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            65664
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.60
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              X-Ray
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0900P)^2^+30.0479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                5751
_reflns_number_total             7245
_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_database_code               7216412