A new family of 3D 3d‒4f heterometallic frameworks comprising 1D inorganic lanthanide ladders and organic CuI-bipyridine chains
Bo, Qi-Bing; Sun, Zhong-Xi; Forsling, Willis; CrystEngComm 10 (2008) 232–; doi:10.1039/b710786b

data_7201575
_publ_section_title
;
 A new family of 3D 3d--4f heterometallic frameworks comprising 1D
 inorganic lanthanide ladders and organic CuI-bipyridine chains
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              232
_journal_paper_doi               10.1039/b710786b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C34 H30 Cu2 Gd2 N6 O20 S2'
_chemical_formula_weight         1348.34
_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                87.804(3)
_cell_angle_beta                 67.298(2)
_cell_angle_gamma                66.926(3)
_cell_formula_units_Z            2
_cell_length_a                   12.648(3)
_cell_length_b                   13.225(3)
_cell_length_c                   14.475(3)
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.081
_cell_measurement_theta_min      2.432
_cell_volume                     2036.7(8)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10593
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    4.439
_exptl_absorpt_correction_T_max  0.2979
_exptl_absorpt_correction_T_min  0.2513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.569
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                4501
_reflns_number_total             7047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710786b.txt
_cod_data_source_block           061202e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2036.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201575