Ab Initio Prediction of Metal-Organic Framework Structures
Darby, James P.; Arhangelskis, Mihails; Katsenis, Athanassios D.; Marrett, Joseph M.; Friščić, Tomislav; Morris, Andrew J.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01737

data_4003579
_publ_section_title
;
 Ab Initio Prediction of Metal-Organic Framework Structures
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01737
_journal_year                    2020
_chemical_formula_moiety         'C4 H4 N6 Zn'
_chemical_formula_structural     'Zn (C2 H2 N3)2'
_chemical_formula_sum            'C4 H4 N6 Zn'
_chemical_formula_weight         201.50
_chemical_name_common            catena-(bis(m2-1,2,4-triazolato)-zinc)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9588(3)
_cell_length_b                   9.7770(3)
_cell_length_c                   14.1456(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     1377.32(7)
_computing_cell_refinement       'TOPAS Academic v. 6'
_computing_data_collection       'Bruker DIFFRAC.SUITE'
_computing_structure_refinement  'TOPAS Academic v. 6'
_computing_structure_solution    'TOPAS Academic v. 6'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Position Sensitive Detector'
_diffrn_detector_type            LYNXEYE
_diffrn_measurement_device_type  'Bruker D2 PHASER'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_target            Cu
_diffrn_source_voltage           40
_exptl_crystal_density_diffrn    1.9437(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0103
_pd_meas_2theta_range_max        70.002
_pd_meas_2theta_range_min        3.001
_pd_meas_number_of_points        6530
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.0103
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.051
_pd_proc_ls_prof_wR_expected     0.024
_pd_proc_ls_prof_wR_factor       0.067
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' 'borosilicate capillary''
_pd_spec_mount_mode              resflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   2.807
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     35
_refine_ls_number_restraints     4
_refine_ls_R_I_factor            0.032
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cm0c01737_si_002.cif
_cod_data_source_block           Zn_trz2
_cod_original_cell_volume        1377.33(7)
_cod_database_code               4003579