Highly Anisotropic and Water Molecule-Dependent Proton Conductivity in a 2D Homochiral Copper(II) Metal‒Organic Framework
Li, Rong; Wang, Shuai-Hua; Chen, Xu-Xing; Lu, Jian; Fu, Zhi-Hua; Li, Yan; Xu, Gang; Zheng, Fa-Kun; Guo, Guo-Cong; Chemistry of Materials 29 (2017) 2321–; doi:10.1021/acs.chemmater.6b05497

data_4002713
_publ_section_title
;
 Highly Anisotropic and Water Molecule-Dependent Proton Conductivity in a
 2D Homochiral Copper(II) Metal--Organic Framework
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2321
_journal_paper_doi               10.1021/acs.chemmater.6b05497
_journal_volume                  29
_journal_year                    2017
_chemical_absolute_configuration S
_chemical_formula_moiety         'C26 H36 Cu2 N12 O9'
_chemical_formula_sum            'C26 H36 Cu2 N12 O9'
_chemical_formula_weight         787.75
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.710(5)
_cell_length_b                   7.807(2)
_cell_length_c                   10.452(3)
_cell_measurement_reflns_used    4905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     1526.7(7)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Pilatus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14226
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.257
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 1294 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0508P)^2^+0.2418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                3222
_reflns_number_total             3448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b05497_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4002713--4002714.cif.
;
_cod_database_code               4002713
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   1.000
_shelxl_version_number           2014/6
_shelx_res_checksum              16161
_shelx_hkl_checksum              75979