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_7047698
_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         'C14 H14 Mn N6 O6'
_chemical_formula_sum            'C14 H14 Mn N6 O6'
_chemical_formula_weight         417.25
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6582(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.78208(16)
_cell_length_b                   11.57400(17)
_cell_length_c                   14.9180(2)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      72.3370
_cell_measurement_theta_min      4.5230
_cell_volume                     1680.75(4)
_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      293(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega   20.00  104.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000    0.0000 84

  2 omega   20.00  104.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000  120.0000 84

  3 omega  -31.00   53.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000  -30.0000 84

  4 omega   10.00  104.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000 -120.0000 94

  5 omega    1.00   27.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171   93.0000  -47.6852 26

  6 omega  -31.00   53.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000 -120.0000 84

  7 omega   23.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000 -150.0000 67

  8 omega   38.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

  9 omega  100.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 78

 10 omega   87.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 91

 11 omega   38.00  113.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -107.0000   92.0000 75

 12 omega   39.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

 13 omega   38.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

 14 omega   38.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

 15 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

 16 omega   41.00  126.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 85

 17 omega  -31.00   14.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000   90.0000 45
;
_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      0.0223878000
_diffrn_orient_matrix_UB_12      -0.0804556000
_diffrn_orient_matrix_UB_13      -0.0794878000
_diffrn_orient_matrix_UB_21      -0.0090917000
_diffrn_orient_matrix_UB_22      -0.1058868000
_diffrn_orient_matrix_UB_23      0.0616838000
_diffrn_orient_matrix_UB_31      -0.1564420000
_diffrn_orient_matrix_UB_32      -0.0053622000
_diffrn_orient_matrix_UB_33      -0.0253759000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.542
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50106
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0892P)^2^+0.4863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2777
_reflns_number_total             3002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03659d2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7047697--7047698.cif.'
_cod_original_cell_volume        1680.76(5)
_cod_database_code               7047698
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C14(H14), N2(H2), N3(H3A), N4(H4A), N5(H5)
;
_shelx_res_checksum              3655
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'