A series of novel 2D heterometallic 3d‒4f heptanuclear complexes based on the linkages of Ln2(ina)6 chains and [Cu(CN)] chains
Li, Zhao-Yang; Wang, Ning; Dai, Jing-Wei; Yue, Shan-Tang; Liu, Ying-Liang; CrystEngComm 11 (2009) 2003–; doi:10.1039/b905398k

data_7201129
_publ_section_title
;
 A series of novel 2D heterometallic 3d--4f heptanuclear complexes
 based on the linkages of Ln2(ina)6 chains and [Cu(CN)] chains
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              2003
_journal_paper_doi               10.1039/b905398k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C83 H64 Cu10 Gd4 N23 O32'
_chemical_formula_sum            'C83 H64 Cu10 Gd4 N23 O32'
_chemical_formula_weight         3160.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.8860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.0134(19)
_cell_length_b                   9.6043(5)
_cell_length_c                   30.5304(15)
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.42
_cell_volume                     9817.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        'Apex2 (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24354
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.868
_exptl_absorpt_correction_T_max  0.1564
_exptl_absorpt_correction_T_min  0.0724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6100.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8633
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+55.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                6953
_reflns_number_total             8633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905398k.txt
_cod_data_source_block           4
_cod_original_cell_volume        9817.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7201129