Anion-induced changes of structure interpenetration and magnetic properties in 3D Dy-Cu metal-organic frameworks
Peng-Fei Shi; Gang Xiong; Bin Zhao; Zhan-Yun Zhang; Peng Cheng; Chem.Commun. 49 (2013) 2338–; doi:10.1039/c3cc38402k

data_7108963
_publ_section_title
;
 Anion-induced changes of structure interpenetration and magnetic
 properties in 3D Dy-Cu metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              2338
_journal_paper_doi               10.1039/c3cc38402k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C36 H50 Cu Dy2 N8 O34'
_chemical_formula_weight         1527.36
_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                 107.770(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6348(11)
_cell_length_b                   16.9383(6)
_cell_length_c                   19.9934(12)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0797
_cell_measurement_theta_min      2.9296
_cell_volume                     5687.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w 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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11201
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_platon_squeeze_details
;
The squeezed electron number is 739 for four unit,
which is consistent with two NO3- and twelve free
H2O. Simultaneously, the elemental analyses of C, H,
and N are close to that of calculated according to the
molecular formula.
;
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                3064
_reflns_number_total             5006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc38402k.txt
_cod_data_source_block           2
_cod_original_cell_volume        5687.2(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108963