Selected Controlled Synthesis of Three-Dimensional 4d−4f Heterometallic Coordination Frameworks by Lanthanide Carboxylate Subunits and Silver Centers
Gu, Xiaojun; Xue, Dongfeng; Crystal Growth & Design 6 (2006) 2551–; doi:10.1021/cg060485o

data_4508903
_publ_section_title
;
 Selected Controlled Synthesis of Three-Dimensional 4d&#x2212;4f
 Heterometallic Coordination Frameworks by Lanthanide Carboxylate Subunits
 and Silver Centers
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2551
_journal_paper_doi               10.1021/cg060485o
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C62 H38.5 Ag N5 Nd4 O27.75'
_chemical_formula_weight         1982.31
_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                 115.118(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.257(20)
_cell_length_b                   13.957(9)
_cell_length_c                   31.33(3)
_cell_measurement_temperature    293(2)
_cell_volume                     12375(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37892
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.704
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.000012(3)
_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   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         14836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                9417
_reflns_number_total             14836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060485osup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C62 H38.50 Ag N5 Nd4 O27.75'
_cod_database_code               4508903