Rational Design of a Covalently Tethered Dinuclear [MnII(N3O2)Cl(OH2)]22+ Macrocyclic Building Block: Synthesis, Structure, and Magnetic Properties
Jian Wang; Brianna Slater; Antonio Alberola; Helen Stoeckli-Evans; Fereidoon S. Razavi; Melanie Pilkington; Inorganic Chemistry 46 (2007) 4763–4765; doi:10.1021/ic062212o

data_4307717
_publ_section_title
;
Rational Design of a Covalently Tethered Dinuclear
[MnII(N3O2)Cl(OH2)]22+ Macrocyclic Building Block: Synthesis, Structure,
and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4763
_journal_page_last               4765
_journal_paper_doi               10.1021/ic062212o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 H66 Cl2 Mn2 N6 O16.5 Cl 0.5(Cl) 0.5(Cl)'
_chemical_formula_sum            'C30 H66 Cl4 Mn2 N6 O16.5'
_chemical_formula_weight         1026.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                63.667(6)
_cell_angle_beta                 70.728(6)
_cell_angle_gamma                77.087(6)
_cell_formula_units_Z            2
_cell_length_a                   11.1004(9)
_cell_length_b                   14.6062(12)
_cell_length_c                   17.2490(13)
_cell_measurement_reflns_used    14962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      1.61
_cell_volume                     2356.2(4)
_computing_cell_refinement       'X-Area V1.26'
_computing_data_collection       'X-Area V1.26 (STOE, 2005)'
_computing_data_reduction        'X-RED32 V1.26 (STOE, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'phi + omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19625
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.096
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS IN PLATON (spek, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                5445
_reflns_number_total             8315
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic062212o-file001.cif
_cod_data_source_block           mel-14
_cod_original_cell_volume        2356.2(3)
_cod_database_code               4307717