Water mediated proton conductance in a hydrogen-bonded Ni(ii)-bipyridine-glycoluril chloride self-assembled framework
Tayade, Sakharam B.; Bhat, Satish S.; Illathvalappil, Rajith; Dhavale, Vishal M.; Kawade, Vitthal A.; Kumbhar, Avinash S.; Kurungot, Sreekumar; Näther, Christian; CrystEngComm 20 (2018) 1094–; doi:10.1039/C7CE01814B

data_7230003
_publ_section_title
;
 Water mediated proton conductance in a hydrogen-bonded
 Ni(ii)-bipyridine-glycoluril chloride self-assembled framework
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1094
_journal_paper_doi               10.1039/C7CE01814B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C42 H54 Cl2 N18 Ni O18'
_chemical_formula_weight         1228.64
_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-2014
_audit_update_record
;
2017-03-01 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.209(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9377(11)
_cell_length_b                   12.3747(6)
_cell_length_c                   40.8557(19)
_cell_measurement_reflns_used    30347
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      20.894
_cell_measurement_theta_min      1.722
_cell_volume                     10418.0(9)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008')'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.577
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.577
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30347
_diffrn_reflns_point_group_measured_fraction_full 0.577
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.894
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00045(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1460
_refine_ls_number_reflns         10870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+14.0007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8691
_reflns_number_total             10870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01814b2.cif
_cod_data_source_block           nbpg_new
_cod_depositor_comments          'Adding full bibliography for 7230003.cif.'
_cod_database_code               7230003
_shelxl_version_number           2014-3
_shelx_res_checksum              31766