Ligand effects on the dimensionality of oxamato-bridged mixed-metal open-framework magnets
Jesus Ferrando-Soria; Thais Grancha; Miguel Julve; Joan Cano; Francesc Lloret; Yves Journaux; Jorge Pasan; Catalina Ruiz-Perez; Emilio Pardo; Chem.Commun. 48 (2012) 3539–; doi:10.1039/c2cc17767f

data_7107504
_publ_section_title
;
 Ligand effects on the dimensionality of oxamato-bridged mixed-metal
 open-framework magnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              3539
_journal_paper_doi               10.1039/c2cc17767f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C407 H627 Cu12 Mn8 N32 O95 S20'
_chemical_formula_weight         9331.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                88.032(9)
_cell_angle_beta                 88.979(10)
_cell_angle_gamma                66.792(9)
_cell_formula_units_Z            1
_cell_length_a                   16.861(3)
_cell_length_b                   18.896(4)
_cell_length_c                   42.547(9)
_cell_measurement_temperature    100(2)
_cell_volume                     12451(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.73850
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            170884
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.30
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4918
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0214(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2745
_refine_ls_number_reflns         42164
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.777
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.1457
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4283
_refine_ls_wR_factor_ref         0.4484
_reflns_number_gt                31025
_reflns_number_total             42164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17767f.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107504