A Series of CuII‒LnIII Metal‒Organic Frameworks Based on 2,2′-Bipyridine-3,3′-dicarboxylic Acid: Syntheses, Structures, and Magnetic Properties
Liu, Ke; Zhou, Jing-Min; Li, Hui-Min; Xu, Na; Cheng, Peng; Crystal Growth & Design 14 (2014) 6409–; doi:10.1021/cg5012617

data_4517090
_publ_section_title
;
 A Series of CuII--LnIII Metal--Organic Frameworks Based on
 2,2&#x2032;-Bipyridine-3,3&#x2032;-dicarboxylic Acid: Syntheses,
 Structures, and Magnetic Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6409
_journal_paper_doi               10.1021/cg5012617
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C48 H38 Cu N8 Nd2 O22, 3(O)'
_chemical_formula_sum            'C48 H38 Cu N8 Nd2 O25'
_chemical_formula_weight         1478.90
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   45.3447(7)
_cell_length_b                   45.3447(7)
_cell_length_c                   11.2994(3)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    122.8(5)
_cell_measurement_theta_max      28.9640
_cell_measurement_theta_min      2.4183
_cell_volume                     23233.2(8)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.8(5)
_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  -15.00   11.25   0.7500   80.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5573   89.0000   24.0000 35

  2 omega  -37.00   49.25   0.7500   80.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5573    0.0000  -30.0000 115
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0117122000
_diffrn_orient_matrix_UB_12      -0.0062154000
_diffrn_orient_matrix_UB_13      -0.0332876000
_diffrn_orient_matrix_UB_21      -0.0079184000
_diffrn_orient_matrix_UB_22      0.0134439000
_diffrn_orient_matrix_UB_23      0.0044288000
_diffrn_orient_matrix_UB_31      0.0066947000
_diffrn_orient_matrix_UB_32      0.0050203000
_diffrn_orient_matrix_UB_33      -0.0530513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22069
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.42
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51557
_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_colour            green
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             11696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10243
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0695P)^2^+827.2438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                7309
_reflns_number_total             10243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5012617_si_002.cif
_cod_data_source_block           3-Nd2Cu
_cod_original_cell_volume        23233.2(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4517090
_chemical_oxdiff_formula         C12Cu1Nd1
_chemical_oxdiff_usercomment     c24-120412-1
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
 C8 \\sim N2 \\sim C7 \\sim C11 \\sim C10 \\sim C9 \\sim N1 \\sim C6 \\sim C2
\\sim C3 \\sim C4 \\sim C5: within 1.7A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C26) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C43) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(N3) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
3.a Rotating group:
 O17(H17a,H17b), O18(H18a,H18b), O19(H19a,H19b), O20(H20a,H20b), O21(H21a,
 H21b), O22(H22a,H22b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C32(H32),
  C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46)
;