Alkaline Earth Metal Ion/Dihydroxy-Terephthalate MOFs: Structural Diversity and Unusual Luminescent Properties.
Douvali, Antigoni; Papaefstathiou, Giannis S.; Gullo, Maria Pia; Barbieri, Andrea; Tsipis, Athanassios C.; Malliakas, Christos D.; Kanatzidis, Mercouri G.; Papadas, Ioannis; Armatas, Gerasimos S.; Hatzidimitriou, Antonios G.; Lazarides, Theodore; Manos, Manolis J.; Inorganic chemistry 54 (2015) 5813–5826; doi:10.1021/acs.inorgchem.5b00539

data_4343118
_publ_section_title
;
 Alkaline Earth Metal Ion/Dihydroxy-Terephthalate MOFs: Structural
 Diversity and Unusual Luminescent Properties.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5813
_journal_page_last               5826
_journal_paper_doi               10.1021/acs.inorgchem.5b00539
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C12 H13 Ba N O7'
_chemical_formula_sum            'C12 H13 Ba N O7'
_chemical_formula_weight         420.57
_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                 98.795(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.110(2)
_cell_length_b                   11.6839(9)
_cell_length_c                   8.6676(6)
_cell_measurement_reflns_used    41116
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37.790
_cell_measurement_theta_min      1.891
_cell_volume                     2813.3(4)
_computing_cell_refinement       BRUKER
_computing_data_collection       BRUKER
_computing_data_reduction        BRUKER
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40136
_diffrn_reflns_theta_full        36.00
_diffrn_reflns_theta_max         36.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83575
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6677
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+3.2747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                5496
_reflns_number_total             6677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00539_si_002.cif
_cod_data_source_block           AEMOF-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343114--4343118.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4343118