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_7201573
_publ_section_title
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 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 N6 O20 S2 Sm2'
_chemical_formula_weight         1334.54
_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                97.447(3)
_cell_angle_beta                 93.032(3)
_cell_angle_gamma                95.620(3)
_cell_formula_units_Z            1
_cell_length_a                   6.3467(16)
_cell_length_b                   12.237(3)
_cell_length_c                   13.363(4)
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.205
_cell_measurement_theta_min      2.435
_cell_volume                     1021.9(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5170
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  0.3482
_exptl_absorpt_correction_T_min  0.1879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.882
_refine_diff_density_min         -3.240
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                3037
_reflns_number_total             3471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710786b.txt
_cod_data_source_block           061122d
_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_sg_symbol_H-M      P-1
_cod_database_code               7201573