Metal-organic fireworks: MOFs as integrated structural scaffolds for pyrotechnic materials
L. H. Blair; A. Colakel; R. M. Vrcelj; I. Sinclair; S. J. Coles; Chem.Commun. 51 (2015) 12185–; doi:10.1039/C5cc04174K

data_7117538
_publ_section_title
;
 Metal-organic fireworks: MOFs as integrated structural scaffolds for
 pyrotechnic materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              12185
_journal_paper_doi               10.1039/C5cc04174K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C26 H18 Ba2 F8 N2 O11'
_chemical_formula_sum            'C26 H18 Ba2 F8 N2 O11'
_chemical_formula_weight         961.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0904(5)
_cell_length_b                   32.270(2)
_cell_length_c                   7.2698(5)
_cell_measurement_reflns_used    35957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1468.72(17)
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 108
               Slice: -35.0000 - 73.0000
         Image width: 1.0000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: -120.0000
                 XTD: 45.0070
              2theta: -17.1543
scan:
    Number of images: 91
               Slice: -69.0000 - 22.0000
         Image width: 1.0000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 120.0000
                 XTD: 45.0070
              2theta: -17.1543
scan:
    Number of images: 90
               Slice: -68.0000 - 22.0000
         Image width: 1.0000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -60.0000
                 XTD: 45.0070
              2theta: -17.1543
scan:
    Number of images: 77
               Slice: -53.0000 - 24.0000
         Image width: 1.0000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 90.0000
                 XTD: 45.0070
              2theta: -17.1543
scan:
    Number of images: 16
               Slice: -28.0000 - -12.0000
         Image width: 1.0000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 60.0000
                 XTD: 45.0070
              2theta: -17.1543
scan:
    Number of images: 126
               Slice: -53.0000 - 73.0000
         Image width: 1.0000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 54.0000
                 Phi: 90.0000
                 XTD: 45.0070
              2theta: -17.1543
scan:
    Number of images: 58
               Slice: -31.0000 - 27.0000
         Image width: 1.0000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 36.0000
                 Phi: -180.0000
                 XTD: 45.0070
              2theta: -17.1543
;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  Ros
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.033608
_diffrn_orient_matrix_UB_12      0.155955
_diffrn_orient_matrix_UB_13      -0.007855
_diffrn_orient_matrix_UB_21      -0.001647
_diffrn_orient_matrix_UB_22      -0.001910
_diffrn_orient_matrix_UB_23      -0.030886
_diffrn_orient_matrix_UB_31      -0.149664
_diffrn_orient_matrix_UB_32      0.042916
_diffrn_orient_matrix_UB_33      0.005325
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.525
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       Prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.732
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+2.0964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2830
_reflns_number_total             3366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04174k2.cif
_cod_data_source_block           ba_altfbdc_2
_cod_database_code               7117538
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Ba1A(0.5) Ba1B(0.5) O1WA(0.5) O1WB(0.5) H1WC(0.5) H1WD(0.5)
 O2WA(0.5) H2WA(0.5) H2WB(0.5)
3.a Rotating group:
 O1WB(H1WC,H1WD), O2WA(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C105(H105), C103(H103), C104(H104), C101(H101), C102(H102)
;
_shelx_res_checksum              48213
_shelx_hkl_checksum              78623
_olex2_date_sample_completion    2014-07-04
_olex2_date_sample_data_collection 2014-07-03
_olex2_date_sample_submission    2014-07-03
_olex2_submission_original_sample_id '2014lhb060, lhb4_070_06'
_olex2_submission_special_instructions 'No special instructions were received'