Reticular three-dimensional 3d-4f frameworks constructed through substituted imidazole-dicarboxylate: syntheses, luminescence and magnetic properties study.
Feng, Xun; Feng, Yu-Quan; Chen, Jun Jing; Ng, Seik-Weng; Wang, Li-Ya; Guo, Jin-Zhong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 804–816; doi:10.1039/c4dt02047b

data_7032927
_publ_section_title
;
 Reticular three-dimensional 3d-4f frameworks constructed through
 substituted imidazole-dicarboxylate: syntheses, luminescence and magnetic
 properties study.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              804
_journal_page_last               816
_journal_paper_doi               10.1039/c4dt02047b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'Ho Zn (H2 O)2 (C6 H3 N2 O4) (C6 H4 N2 O4), 2.5H2 O'
_chemical_formula_sum            'C12 H16 Ho N4 O12.5 Zn'
_chemical_formula_weight         646.59
_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                 113.911(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1912(11)
_cell_length_b                   9.1774(4)
_cell_length_c                   19.0096(9)
_cell_measurement_reflns_used    6983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3774
_cell_measurement_theta_min      2.3210
_cell_volume                     3858.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11077
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.390
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.223760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.699
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+26.4941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4001
_reflns_number_total             4388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt02047b3.cif
_cod_data_source_block           ho
_cod_depositor_comments
'Adding full bibliography for 7032926--7032931.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H16 Ho N4 O12.50 Zn'
_cod_database_code               7032927