Thermal Decomposition Pathways of Nitro-functionalized Metal-Organic Frameworks
McDonald, Kyle Andrew; Ko, Nakeun; Noh, Kyungkyou; Bennion, Jonathan C.; Kim, Jaheon; Matzger, Adam; Chem. Commun.  (2017) –; doi:10.1039/C7CC03354K

data_7120315
_publ_section_title
;
 Thermal Decomposition Pathways of Nitro-functionalized Metal-Organic
 Frameworks
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03354K
_journal_year                    2017
_chemical_compound_source
'copper nitrate, dinitrobiphenyl dicarboxylic acid'
_chemical_formula_moiety
'C18 H15 Cu N2 O9, 1.5(C2 H4.50 N0.50 O0.50), N0.50, N0.50'
_chemical_formula_sum            'C22 H24 Cu N4 O10'
_chemical_formula_weight         567.99
_chemical_melting_point          ?
_chemical_name_common            CuNbO-2
_chemical_name_systematic        CuNbO-2
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-01 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   45.724(7)
_cell_length_b                   45.724(7)
_cell_length_c                   10.778(2)
_cell_measurement_reflns_used    22502
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      28.688
_cell_measurement_theta_min      1.737
_cell_volume                     19514(6)
_computing_cell_refinement
;
<i>HKL3000SM</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL BL2D-SMDC</i> (Shin <i>et al</i>., 2016<i>a</i>)
;
_computing_data_reduction
;
<i>HKL3000SM</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22484
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.688
_diffrn_reflns_theta_min         1.737
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_description       block
_exptl_crystal_F_000             5274
_exptl_crystal_recrystallization_method 'solvothermal reaction in DMA'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0101(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.510
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.516
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3196
_refine_ls_wR_factor_ref         0.3247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6708
_reflns_number_total             7726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03354k3.cif
_cod_data_source_block           cunbo2_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        19514(7)
_cod_database_code               7120315
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              9016
_shelx_fab_checksum              6757