Synthesis, characterization, and luminescence modulation of a rare barium-tetracarboxylate framework with I2O1connectivity
Chen, Xiao; He, Sha; Chen, Feiyan; Feng, Yunlong; CrystEngComm 16 (2014) 8706–; doi:10.1039/C4CE01059K

data_7217173
_publ_section_title
;
 Synthesis, characterization, and luminescence modulation of a rare
 barium-tetracarboxylate framework with I2O1connectivity
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8706
_journal_paper_doi               10.1039/C4CE01059K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C154 H214 Ba5 N12 O65'
_chemical_formula_sum            'C154 H214 Ba5 N12 O65'
_chemical_formula_weight         3960.07
_chemical_name_common
'[Ba~5~(L)~3~(H~2~O)~6~].25H~2~O.10DMF.2Me~2~NH~2~^+^'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   15.0263(3)
_cell_length_b                   15.0263(3)
_cell_length_c                   17.6363(6)
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.94
_cell_volume                     3448.60(15)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX-II 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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25665
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.178
_platon_squeeze_details
;
The unit cell contains twenty-five water and ten dmf molecules and two Me2NH2+ 
which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                1973
_reflns_number_total             2685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01059k2.cif
_cod_data_source_block           dp
_cod_depositor_comments          'Adding full bibliography for 7217173.cif.'
_cod_original_cell_volume        3448.59(15)
_cod_database_code               7217173