Imidazolium cation transportation in a 1-D coordination polymer
Chen, Wenqian; Ogiwara, Naoki; Kadota, Kentaro; Panyarat, Kitt; Kitagawa, Susumu; Horike, Satoshi; Dalton Trans.  (2017) –; doi:10.1039/C7DT02625K

data_7043820
_publ_section_title
;
 Imidazolium cation transportation in a 1-D coordination polymer
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02625K
_journal_year                    2017
_chemical_formula_moiety         'C16 H26 Cu N2 O12 P3, C6 H11 N2'
_chemical_formula_sum            'C22 H37 Cu N4 O12 P3'
_chemical_formula_weight         706.00
_chemical_name_systematic        CubpyIL
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.240(4)
_cell_length_b                   23.915(5)
_cell_length_c                   24.189(5)
_cell_measurement_reflns_used    21562
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4430
_cell_measurement_theta_min      2.9976
_cell_volume                     12865(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            100286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.998
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8904
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             5872
_exptl_crystal_preparation       ', ion conductivity'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         14683
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+9.1095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9220
_reflns_number_total             14683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02625k2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7043820
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.842
_shelx_res_checksum              1849