Anionic metal‒organic frameworks lead the way to eco-friendly high-energy-density materials
Feng, Yongan; Bi, Yangang; Zhao, Wenyuan; Zhang, Tonglai; Journal of Materials Chemistry A 4 (2016) 7596–; doi:10.1039/C6TA02340A

data_7236310
_publ_section_title
;
 Anionic metal--organic frameworks lead the way to eco-friendly
 high-energy-density materials
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              7596
_journal_paper_doi               10.1039/C6TA02340A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         '2(C3 H2 Cu0.5 N8), 2(C H7 N4)'
_chemical_formula_sum            'C8 H18 Cu N24'
_chemical_formula_weight         514.00
_chemical_name_systematic        Cu-BTM-AG
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-23
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
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_audit_update_record
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2016-01-26 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.10(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.590(5)
_cell_length_b                   10.2064(5)
_cell_length_c                   8.269(4)
_cell_measurement_reflns_used    1821
_cell_measurement_temperature    101.8
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      101.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -39.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.5772   77.0000 -150.0000 38

  2 omega    0.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8897   37.0000   60.0000 87

  3 omega  -48.00   37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8897  -37.0000 -120.0000 85
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_22      0.0118585000
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_diffrn_orient_matrix_UB_31      -0.0099056000
_diffrn_orient_matrix_UB_32      0.0257402000
_diffrn_orient_matrix_UB_33      0.0744700000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88423
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.8096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                1664
_reflns_number_total             1833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta02340a2.cif
_cod_data_source_block           exp_2906
_cod_original_cell_volume        934.9(6)
_cod_database_code               7236310
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32