Luminescence and magnetic properties of three metal‒organic frameworks based on the 5-(1H-tetrazol-5-yl)isophthalic acid ligand
Calahorro, Antonio J.; Salinas-Castillo, Alfonso; Seco, José Manuel; Zuñiga, Javier; Colacio, Enrique; Rodríguez-Diéguez, Antonio; CrystEngComm 15 (2013) 7636–; doi:10.1039/c3ce40869h

data_7210894
_publ_section_title
;
 Luminescence and magnetic properties of three metal--organic frameworks
 based on the 5-(1H-tetrazol-5-yl)isophthalic acid ligand
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7636
_journal_paper_doi               10.1039/c3ce40869h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C27 H46 Co8 N18 O33'
_chemical_formula_weight         1622.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.739(2)
_cell_length_b                   24.301(3)
_cell_length_c                   15.179(2)
_cell_measurement_reflns_used    4741
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      48.96
_cell_measurement_theta_min      3.30
_cell_volume                     5067.8(12)
_computing_cell_refinement       'X-Area Stoe & Cie GmbH'
_computing_data_collection       'X-Area Stoe & Cie GmbH'
_computing_data_reduction        'X-Area Stoe & Cie GmbH'
_computing_molecular_graphics
;
Diamond. K. Brandenburg. Crystal Impact GbR. Germany
;
_computing_structure_refinement
;
JANA2006. Petricek,V., Dusek,M. & Palatinus,L.(2006).
The crystallographic computing system.
Institute of Physics, Praha, Czech Republic.
;
_computing_structure_solution
;
Superflip. Petricek,V., Dusek,M. &
Palatinus,L.(2006). Jana2006. The crystallographic computing system.
Institute of Physics, Praha, Czech Republic.
;
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 0.174
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'StadiVari Stoe'
_diffrn_measurement_method       '\w -scan'
_diffrn_measurement_specimen_support 'polymer loop'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_sigmaI/netI    0.5888
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            89774
_diffrn_reflns_theta_full        35.75
_diffrn_reflns_theta_max         35.75
_diffrn_reflns_theta_min         2.61
_diffrn_source_current           1
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_diffrn_standards_number         2522
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
P. Coppens. Crystallographic Computing. Ed. F. R. Ahmed,
S. R. Hall, and C. P. Huber. Copenhagen, Munksgaard, 1970
;
_exptl_crystal_colour            rose
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.041
_platon_squeeze_details
;
;
_refine_diff_density_max         1.768
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.581
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         11483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.581
_refine_ls_R_factor_all          0.2517
_refine_ls_R_factor_gt           0.0827
_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^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                1880
_reflns_number_total             11483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40869h.txt
_cod_data_source_block           Compound3
_cod_original_sg_symbol_Hall     '-P -2xab;-2yc;-2zabc'
_cod_database_code               7210894