Series of novel 3D microporous heterometallic 3d‒4f coordination frameworks with (5,6)-connected topology: synthesis, crystal structure and magnetic properties
Chen, ChuJun; Wang, Ning; Long, Yi; Gao, JinYing; Xie, WeiPing; Ran, XingRui; Yue, ShanTang; CrystEngComm 15 (2013) 4611–; doi:10.1039/c3ce40346g

data_7210178
_publ_section_title
;
 Series of novel 3D microporous heterometallic 3d--4f coordination
 frameworks with (5,6)-connected topology: synthesis, crystal structure
 and magnetic properties
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4611
_journal_paper_doi               10.1039/c3ce40346g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H10 Cu Gd N5 O9, 3(H2 O)'
_chemical_formula_sum            'C16 H16 Cu Gd N5 O12'
_chemical_formula_weight         691.14
_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                70.146(4)
_cell_angle_beta                 77.912(5)
_cell_angle_gamma                60.967(4)
_cell_formula_units_Z            2
_cell_length_a                   10.725(4)
_cell_length_b                   10.747(4)
_cell_length_c                   11.917(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      1.5
_cell_volume                     1127.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6712
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.930
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+1.4057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3915
_reflns_number_total             4885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40346g.txt
_cod_data_source_block           Gd
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210178