The structural diversity and properties of nine new viologen based zwitterionic metal‒organic frameworks
Aulakh, Darpandeep; Nicoletta, Anthony P.; Varghese, Juby R.; Wriedt, Mario; CrystEngComm 18 (2016) 2189–; doi:10.1039/C6CE00284F

data_7224490
_publ_section_title
;
 The structural diversity and properties of nine new viologen based
 zwitterionic metal--organic frameworks
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2189
_journal_paper_doi               10.1039/C6CE00284F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C34 H36 Cu2 N6 O15'
_chemical_formula_sum            'C34 H36 Cu2 N6 O15'
_chemical_formula_weight         895.77
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-12-07 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.774(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9508(16)
_cell_length_b                   17.898(2)
_cell_length_c                   16.975(2)
_cell_measurement_reflns_used    43330
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.321
_cell_volume                     3623.0(8)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXP-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1753
_diffrn_reflns_av_unetI/netI     0.1423
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43330
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.321
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            blue
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_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.907
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0900
_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^)+(0.0756P)^2^+31.7046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3510
_reflns_number_total             6643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00284f2.cif
_cod_data_source_block           da459
_cod_depositor_comments
'Adding full bibliography for 7224483--7224492.cif.'
_cod_database_code               7224490
_shelxl_version_number           2013-3
_shelx_res_checksum              28778