Isomorphous replacement of MII ions in MII–GdIII dimers (MII = CuII, MnII, NiII, CoII, ZnII): magnetic studies of the products
Georgopoulou, Anastasia N.; Adam, Rosa; Raptopoulou, Catherine P.; Psycharis, Vassilis; Ballesteros, Rafael; Abarca, Belén; Boudalis, Athanassios K.; Dalton Transactions 39 (2010) 5020–; doi:10.1039/b925525g

data_7030426
_publ_section_title
;
 Isomorphous replacement of MII ions in MII--GdIII dimers (MII = CuII,
 MnII, NiII, CoII, ZnII): magnetic studies of the products
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              5020
_journal_paper_doi               10.1039/b925525g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C65 H72 Cl2 Gd N9 Ni O21'
_chemical_formula_weight         1602.18
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 105.0320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2166(2)
_cell_length_b                   20.4545(3)
_cell_length_c                   22.7423(4)
_cell_measurement_reflns_used    41268
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.85
_cell_measurement_theta_min      6.83
_cell_volume                     6836.28(18)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43530
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         7.16
_exptl_absorpt_coefficient_mu    7.962
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         10380
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                8044
_reflns_number_total             10380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925525g.txt
_cod_data_source_block           Complex3
_cod_original_cell_volume        6836.27(18)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7030426