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_7117545
_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         'C32 H8 F16 O20 Sr3, 2(C5 H6 N)'
_chemical_formula_sum            'C42 H20 F16 N2 O20 Sr3'
_chemical_formula_weight         1439.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                 97.569(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.076(3)
_cell_length_b                   6.1638(3)
_cell_length_c                   11.5618(7)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2266.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_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 0.995
_diffrn_measurement_details
;
scan:
    Number of images: 109
               Slice: -87.0000 - 22.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 0.0000
                 XTD: 44.9220
              2theta: -17.2093
scan:
    Number of images: 95
               Slice: -22.0000 - 73.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 54.0000
                 Phi: 120.0000
                 XTD: 44.9220
              2theta: -17.2093
scan:
    Number of images: 86
               Slice: -64.0000 - 22.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -180.0000
                 XTD: 44.9220
              2theta: -17.2093
scan:
    Number of images: 76
               Slice: -52.0000 - 24.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 150.0000
                 XTD: 44.9220
              2theta: -17.2093
scan:
    Number of images: 15
               Slice: 3.0000 - 18.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -54.0000
                 Phi: -180.0000
                 XTD: 44.9220
              2theta: -17.2093
scan:
    Number of images: 149
               Slice: -92.0000 - 57.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: -30.0000
                 XTD: 44.9220
              2theta: -17.2093
scan:
    Number of images: 31
               Slice: -98.0000 - -67.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -30.0000
                 XTD: 44.9220
              2theta: -17.2093
;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_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      -0.143850
_diffrn_orient_matrix_UB_12      -0.054081
_diffrn_orient_matrix_UB_13      -0.059947
_diffrn_orient_matrix_UB_21      -0.028329
_diffrn_orient_matrix_UB_22      0.081699
_diffrn_orient_matrix_UB_23      -0.011815
_diffrn_orient_matrix_UB_31      0.010647
_diffrn_orient_matrix_UB_32      0.003677
_diffrn_orient_matrix_UB_33      -0.061927
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14120
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.777
_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    3.672
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.908
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.257
_refine_ls_abs_structure_details
;
 Flack x determined using 1758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.047(9)
_refine_ls_extinction_coef       .
_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     376
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0838
_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^)+(0.0753P)^2^+73.7223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.775
_reflns_friedel_fraction_full    0.968
_reflns_friedel_fraction_max     0.932
_reflns_number_gt                4546
_reflns_number_total             5028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04174k2.cif
_cod_data_source_block           sr_altfbdc_2
_cod_database_code               7117545
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1Wa,H1Wb} of O1W, All N(H) groups
 At 1.5 times of:
  {H2Wa,H2Wb} of O2W
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Rotating group:
 O2W(H2Wa,H2Wb)
3.b Secondary CH2 refined with riding coordinates:
 O1W(H1Wa,H1Wb)
3.c Aromatic/amide H refined with riding coordinates:
 N101(H101), C101(H10a), C102(H102), C103(H103), C104(H104), C105(H105)
;
_shelx_res_checksum              79203
_shelx_hkl_checksum              76392
_olex2_date_sample_data_collection 05/07/2014
_olex2_date_sample_submission    05/07/2014
_olex2_submission_original_sample_id '2014lhb061, lhb4_070_05'
_olex2_submission_special_instructions 'No special instructions were received'