One-Pot Synthesis of a New Magnetically Coupled Heterometallic Cu2Mn2[2 x 2] Molecular Grid
Yurii S. Moroz; Łukasz Szyrwiel; Serhiy Demeshko; Henryk Kozłowski; Franc Meyer; Igor O. Fritsky; Inorganic Chemistry 49 (2010) 4750–4752; doi:10.1021/ic100555s

data_4315683
_publ_section_title
;
 One-Pot Synthesis of a New Magnetically Coupled Heterometallic Cu2Mn2[2 x
 2] Molecular Grid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4750
_journal_page_last               4752
_journal_paper_doi               10.1021/ic100555s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C48 H56 Cu2 Mn2 N16 O16, 4(H2 O), 3(O)'
_chemical_formula_sum            'C48 H64 Cu2 Mn2 N16 O23'
_chemical_formula_weight         1470.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.725(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4188(7)
_cell_length_b                   20.8190(10)
_cell_length_c                   23.4449(12)
_cell_measurement_reflns_used    11412
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.64
_cell_volume                     6435.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'KUMA KM4-CCD'
_diffrn_measurement_method       \w-scan
_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  0.2345
_diffrn_reflns_av_sigmaI/netI    0.2201
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67702
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         11412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                4668
_reflns_number_total             11412
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic100555s_si_002.cif
_cod_data_source_block           ym216bdc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315683