Self-assembly of d‒f coordination frameworks based on 1H-benzimidazole-5-carboxylic acid: synthesis, structure and luminescence
Ma, Li; Qiu, Yong-Cai; Peng, Guo; Cai, Jin-Biao; Deng, Hong; Zeller, Matthias; CrystEngComm 13 (2011) 3852–3861; doi:10.1039/c0ce00923g

data_7205869
_publ_section_title
;
 Self-assembly of d--f coordination frameworks based on
 1H-benzimidazole-5-carboxylic acid: synthesis, structure and
 luminescence
;
_journal_coden_ASTM              CRECF4
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3852
_journal_page_last               3861
_journal_paper_doi               10.1039/c0ce00923g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C32 H18 Ag3 N8 O8 Tb, 4(H2 O)'
_chemical_formula_sum            'C32 H26 Ag3 N8 O12 Tb'
_chemical_formula_weight         1197.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.287(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0731(6)
_cell_length_b                   5.4794(2)
_cell_length_c                   21.8203(8)
_cell_measurement_reflns_used    5379
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.669
_cell_volume                     1824.68(12)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD 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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36985
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_T_max  0.745620
_exptl_absorpt_correction_T_min  0.481052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0380P)^2^+8.0723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                3725
_reflns_number_total             4357
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0ce00923g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7205869