A luminescent cationic metal-organic framework featuring [Cu-pyrazolate]3 units for volatile organic compound sensing.
Kivi, Charlie E.; Song, Datong; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17087–17090; doi:10.1039/c6dt03582e

data_7040821
_publ_section_title
;
 A luminescent cationic metal-organic framework featuring [Cu-pyrazolate]3
 units for volatile organic compound sensing.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17087
_journal_page_last               17090
_journal_paper_doi               10.1039/c6dt03582e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C96 H84 Br4 Cu10 N18'
_chemical_formula_sum            'C96 H84 Br4 Cu10 N18'
_chemical_formula_weight         2444.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-07-15 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.054(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   27.6940(16)
_cell_length_c                   21.551(2)
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_cell_measurement_theta_min      1.824
_cell_volume                     11187.9(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kapa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61644
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.824
_exptl_absorpt_coefficient_mu    3.336
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       rod
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.080
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_refine_diff_density_max         1.943
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_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0666
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+56.6373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8030
_reflns_number_total             12861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03582e2.cif
_cod_data_source_block           cek879sq
_cod_depositor_comments          'Adding full bibliography for 7040821.cif.'
_cod_original_cell_volume        11187.9(15)
_cod_database_code               7040821
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.936
_shelxl_version_number           2013-4
_shelx_res_checksum              57790