Photoluminescence of the first examples of metal‒organic frameworks with two novel tetrazolatephenyl acetic acid derivatives: an experimental and theoretical study
Calahorro, Antonio J.; Macchi, Piero; Salinas-Castillo, Alfonso; Sebastián, Eider San; Seco, José M.; Rodríguez-Diéguez, Antonio; CrystEngComm 16 (2014) 10492–; doi:10.1039/C4CE00662C

data_7218178
_publ_section_title
;
 Photoluminescence of the first examples of metal--organic frameworks with
 two novel tetrazolatephenyl acetic acid derivatives: an experimental and
 theoretical study
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              10492
_journal_paper_doi               10.1039/C4CE00662C
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C9 H6 N4 O2 Zn'
_chemical_formula_weight         267.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-03-25T14:02:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5081(5)
_cell_length_b                   4.82300(10)
_cell_length_c                   10.9635(4)
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.054
_cell_measurement_theta_min      1.8537
_cell_volume                     978.65(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0323604
_diffrn_orient_matrix_UB_12      -0.0655297
_diffrn_orient_matrix_UB_13      0.0192136
_diffrn_orient_matrix_UB_21      0.0156796
_diffrn_orient_matrix_UB_22      -0.131647
_diffrn_orient_matrix_UB_23      -0.0115522
_diffrn_orient_matrix_UB_31      0.0132324
_diffrn_orient_matrix_UB_32      -0.0042167
_diffrn_orient_matrix_UB_33      0.0606785
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4785
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  1.086
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.3178
_exptl_crystal_size_mid          0.2151
_exptl_crystal_size_min          0.0437
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1955
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.058
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                1510
_reflns_number_total             1955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00662c2.cif
_cod_data_source_block           a2903
_cod_depositor_comments
'Adding full bibliography for 7218177--7218178.cif.'
_cod_database_code               7218178