Water stable oxalate-based coordination polymers with in situ generated cyclic dipeptides showing high proton conductivity.
Shi, Jingyu; Li, Jing; Zeng, Hongmei; Zou, Guohong; Zhang, Qinghua; Lin, Zhien; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15288–15292; doi:10.1039/c8dt03659d

data_7047697
_publ_section_title
;
 Water stable oxalate-based coordination polymers with in situ generated
 cyclic dipeptides showing high proton conductivity.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15288
_journal_page_last               15292
_journal_paper_doi               10.1039/c8dt03659d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C6 O12 Zn2, 2(C6 H8 N3 O)'
_chemical_formula_sum            'C18 H16 N6 O14 Zn2'
_chemical_formula_weight         671.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.686(3)
_cell_angle_beta                 84.283(3)
_cell_angle_gamma                71.497(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4179(3)
_cell_length_b                   9.1478(4)
_cell_length_c                   16.4206(5)
_cell_measurement_reflns_used    6908
_cell_measurement_temperature    292.3(6)
_cell_measurement_theta_max      28.7890
_cell_measurement_theta_min      3.9410
_cell_volume                     1190.65(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.3(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -21.00   89.00   1.0000   10.5950
omega____ theta____ kappa____ phi______ frames
    -       16.8469   19.0000   60.0000 110

  2 omega  -52.00   35.00   1.0000   10.5950
omega____ theta____ kappa____ phi______ frames
    -       16.8469  -57.0000 -120.0000 87

  3 omega  -12.00   86.00   1.0000   10.5950
omega____ theta____ kappa____ phi______ frames
    -       16.8469   77.0000  -60.0000 98

  4 omega   35.00   91.00   1.0000   10.5950
omega____ theta____ kappa____ phi______ frames
    -       16.8469  178.0000  -90.0000 56

  5 omega  -12.00   86.00   1.0000   10.5950
omega____ theta____ kappa____ phi______ frames
    -       16.8469   77.0000   60.0000 98

  6 omega  -55.00   55.00   1.0000   10.5950
omega____ theta____ kappa____ phi______ frames
    -       16.8469  -19.0000   60.0000 110

  7 omega  -63.00   -9.00   1.0000   10.5950
omega____ theta____ kappa____ phi______ frames
    -      -17.7844  107.0000  120.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0084022000
_diffrn_orient_matrix_UB_12      -0.0779877000
_diffrn_orient_matrix_UB_13      0.0131573000
_diffrn_orient_matrix_UB_21      -0.0314599000
_diffrn_orient_matrix_UB_22      0.0226491000
_diffrn_orient_matrix_UB_23      0.0401359000
_diffrn_orient_matrix_UB_31      -0.0829375000
_diffrn_orient_matrix_UB_32      0.0108845000
_diffrn_orient_matrix_UB_33      -0.0104155000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14200
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.441
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+1.1221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4118
_reflns_number_total             4854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03659d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047697--7047698.cif.'
_cod_original_cell_volume        1190.64(8)
_cod_database_code               7047697
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), N1(H1), N2(H2), N3(H3), N4(H4), N5(H5),
 N6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'