A New Family of 4f-3d Heterometallic Metal‒Organic Frameworks with 2,2′-Bipyridine-3,3′-dicarboxylic Acid: Syntheses, Structures and Magnetic Properties
Zhou, Jing-Min; Shi, Wei; Xu, Na; Cheng, Peng; Crystal Growth & Design 13 (2013) 1218–; doi:10.1021/cg301668g

data_4507512
_publ_section_title
;
 A New Family of 4f-3d Heterometallic Metal--Organic Frameworks with
 2,2&#x2032;-Bipyridine-3,3&#x2032;-dicarboxylic Acid: Syntheses,
 Structures and Magnetic Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1218
_journal_paper_doi               10.1021/cg301668g
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C48 H36 Co Gd2 N8 O22, 5(H2O)'
_chemical_formula_sum            'C48 H46 Co Gd2 N8 O27'
_chemical_formula_weight         1540.35
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   45.204(2)
_cell_length_b                   45.204(2)
_cell_length_c                   10.7836(5)
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3818
_cell_measurement_theta_min      2.4863
_cell_volume                     22035.2(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -10.00   16.25   0.7500  135.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   79.0000  -31.0000 35

  2 omega  -53.00   34.00   0.7500  135.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135  -19.0000  -30.0000 116
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0148600000
_diffrn_orient_matrix_UB_12      0.0011294000
_diffrn_orient_matrix_UB_13      -0.0200863000
_diffrn_orient_matrix_UB_21      0.0033159000
_diffrn_orient_matrix_UB_22      -0.0135381000
_diffrn_orient_matrix_UB_23      0.0303859000
_diffrn_orient_matrix_UB_31      -0.0036118000
_diffrn_orient_matrix_UB_32      -0.0078814000
_diffrn_orient_matrix_UB_33      -0.0547766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21116
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.774
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         9706
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.176
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+359.1527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                6847
_reflns_number_total             9706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301668g_si_002.cif
_cod_data_source_block           6-Gd
_cod_original_cell_volume        22035.4(17)
_cod_database_code               4507512
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32