A metal‒organic framework made of an asymmetric 1,2,4-triazole and tetrazole ligand
Boland, Yves; Tinant, Bernard; Safin, Damir A.; Marchand-Brynaert, Jacqueline; Clérac, Rodolphe; Garcia, Yann; CrystEngComm 14 (2012) 8153–; doi:10.1039/c2ce26257f

data_7214900
_publ_section_title
;
 A metal--organic framework made of an asymmetric 1,2,4-triazole and
 tetrazole ligand
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8153
_journal_paper_doi               10.1039/c2ce26257f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C6 H10 Cu N7 O, B F4'
_chemical_formula_sum            'C6 H10 B Cu F4 N7 O'
_chemical_formula_weight         346.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   6.566(2)
_cell_length_b                   10.457(3)
_cell_length_c                   17.386(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      3.
_cell_volume                     1193.7(6)
_computing_cell_refinement       MAR
_computing_data_collection       MAR
_computing_data_reduction        MARHKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '60 images, \D\F 3\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4859
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0124(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0000P)^2^+3.4233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                1705
_reflns_number_total             1848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26257f.txt
_cod_data_source_block           yb5
_cod_original_sg_symbol_H-M      ' P 21 21 21 '
_cod_database_code               7214900