A 3D solvent-free energetic metal-organic framework (EMOF) achieved by removing inclusion molecules from a new coordination polymer
Lu, Jack; Zhang, Sheng; Wu, Shuo; Zhang, Wendou; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Sheng-li; CrystEngComm  (2018) –; doi:10.1039/C8CE01803K

data_7231985
_publ_section_title
;
 A 3D solvent-free energetic metal-organic framework (EMOF) achieved by
 removing inclusion molecules from a new coordination polymer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE01803K
_journal_year                    2018
_chemical_formula_moiety         'C8 H4 Cu3 N16 Na O4'
_chemical_formula_sum            'C8 H4 Cu3 N16 Na O4'
_chemical_formula_weight         601.88
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-11-05 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.638(3)
_cell_length_b                   13.638(3)
_cell_length_c                   11.428(3)
_cell_measurement_reflns_used    586
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.99
_cell_volume                     2125.6(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.244
_diffrn_reflns_theta_min         2.325
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8391.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         585
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0827P)^2^+19.7884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                429
_reflns_number_total             585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01803k2.cif
_cod_data_source_block           xb9535_sq
_cod_original_cell_volume        2125.6(11)
_cod_database_code               7231985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.009 and
sigma for terminal atoms of 0.009
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_shelx_fab_checksum              81037
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'