Dysprosium complexes with mono-/di-carboxylate ligands—From simple dimers to 2D and 3D frameworks
Zhang, Yingjie; Bhadbhade, Mohan; Scales, Nicholas; Karatchevtseva, Inna; Price, Jason R.; Lu, Kim; Lumpkin, Gregory R.; Journal of Solid State Chemistry 219 (2014) 1–8; doi:10.1016/j.jssc.2014.07.007

data_1562212
_publ_section_title
;
 Dysprosium complexes with mono-/di-carboxylate ligands---From simple
 dimers to 2D and 3D frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1016/j.jssc.2014.07.007
_journal_volume                  219
_journal_year                    2014
_chemical_formula_sum            'C9.75 H20.5 Dy O8.5'
_chemical_formula_weight         436.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.7810(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8173(4)
_cell_length_b                   14.1359(6)
_cell_length_c                   23.9018(10)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.047
_cell_measurement_theta_min      2.741
_cell_volume                     2951.7(2)
_computing_cell_refinement       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_collection       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_reduction        '<i>APEX2 </i>(Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.678
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    5.096
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.792
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+6.0593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5823
_reflns_number_total             6437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc3.cif
_cod_data_source_block           p21byc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C9.75 H20.50 Dy O8.50'
_cod_database_code               1562212
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.714
_shelxl_version_number           2013-4
_shelx_res_checksum              4076
_shelx_hkl_checksum              44090