Self-adaptation of manganese-chloride arrangement toward high spin Mn(5)(μ-Cl)(4) cluster-based metal-organic framework with S = (15)/(2).
Lin, Shao-Hsuan; Yang, Chen-I; Kuo, Ting-Shen; Chiang, Ming-Hsi; Hsu, Kung-Chung; Lu, Kuang-Lieh; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1448–1450; doi:10.1039/c2dt11760f

data_7018036
_publ_section_title
;
 Self-adaptation of manganese-chloride arrangement toward high spin
 Mn(5)(\m-Cl)(4) cluster-based metal-organic framework with S = (15)/(2).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1448
_journal_page_last               1450
_journal_paper_doi               10.1039/c2dt11760f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C138 H132 Cl10 Mn5 N24 O2'
_chemical_formula_sum            'C138 H132 Cl10 Mn5 N24 O2'
_chemical_formula_weight         2787.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.0951(16)
_cell_length_b                   22.0951(16)
_cell_length_c                   13.0878(11)
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      1.81
_cell_volume                     6389.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18245
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2878
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5533
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3629
_reflns_number_total             5533
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt11760f.txt
_cod_data_source_block           a11337
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7018036