[Mn(III)(Schiff Base)]3[Re(IV)(CN)7], Highly Anisotropic 3D Coordination Framework: Synthesis, Crystal Structure, Magnetic Investigations, and Theoretical Analysis.
Samsonenko, Denis G.; Paulsen, Carley; Lhotel, Elsa; Mironov, Vladimir S.; Vostrikova, Kira E.; Inorganic chemistry 53 (2014) 10217–10231; doi:10.1021/ic501247x

data_4341145
_publ_section_title
;
 [Mn(III)(Schiff Base)]3[Re(IV)(CN)7], Highly Anisotropic 3D Coordination
 Framework: Synthesis, Crystal Structure, Magnetic Investigations, and
 Theoretical Analysis.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10217
_journal_page_last               10231
_journal_paper_doi               10.1021/ic501247x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     '(Mn (C12 H18 N2 O2))3 (Re (C N)7)'
_chemical_formula_sum            'C43 H54 Mn3 N13 O6 Re'
_chemical_formula_weight         1200.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.570(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6492(3)
_cell_length_b                   21.8027(5)
_cell_length_c                   41.839(1)
_cell_measurement_reflns_used    28877
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      1.73
_cell_volume                     9704.5(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.309
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.925
_refine_diff_density_min         -3.252
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         28877
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+66.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                22524
_reflns_number_total             28877
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501247x_si_002.cif
_cod_data_source_block           kv061
_cod_depositor_comments          'Adding full bibliography for 4341145.cif.'
_cod_database_code               4341145