Inorganic anion-dependent assembly of zero-, one-, two- and three-dimensional Cu(II)/Ag(I) complexes under the guidance of the HSAB theory: Synthesis, structure, and magnetic property
Liu, Yaru; Xing, Zhiyan; Zhang, Xiao; Liang, Guorui; Journal of Solid State Chemistry 246 (2017) 48–56; doi:10.1016/j.jssc.2016.10.030

data_1560633
_publ_section_title
;
 Inorganic anion-dependent assembly of zero-, one-, two- and
 three-dimensional Cu(II)/Ag(I) complexes under the guidance of the HSAB
 theory: Synthesis, structure, and magnetic property
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              48
_journal_page_last               56
_journal_paper_doi               10.1016/j.jssc.2016.10.030
_journal_volume                  246
_journal_year                    2017
_chemical_formula_moiety         'C26 H32 Cu N10 O, 2(N O3), 3(H2 O)'
_chemical_formula_sum            'C26 H38 Cu N12 O10'
_chemical_formula_weight         742.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                107.443(4)
_cell_angle_beta                 94.911(3)
_cell_angle_gamma                100.765(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3809(4)
_cell_length_b                   11.8849(5)
_cell_length_c                   14.2792(4)
_cell_measurement_reflns_used    6802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4880
_cell_measurement_theta_min      4.0020
_cell_volume                     1632.17(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.9768
_diffrn_measured_fraction_theta_max 0.9629
_diffrn_measurement_details
;
  1 omega  -49.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 37

  2 omega  -21.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 59

  3 omega  -33.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -50.0000   90.0000 27

  4 omega  -40.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   77.0000 -120.0000 101

  5 omega  -85.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000   60.0000 49

  6 omega   -4.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -60.0000 40

  7 omega  -15.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 91

  8 omega  -13.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -60.0000 90

  9 omega   33.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -120.0000 90

 10 omega   30.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000   60.0000 63

 11 omega   87.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000 -180.0000 26

 12 omega   54.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 52

 13 omega  122.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000 -180.0000 26

 14 omega   56.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  -90.0000 36

 15 omega   69.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 33

 16 omega   35.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  -30.0000 53

 17 omega  136.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -120.0000 34

 18 omega   38.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -150.0000 43

 19 omega   47.00  132.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -30.0000 85

 20 omega   93.00  167.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -30.0000 74

 21 omega  107.00  141.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 34

 22 omega  142.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000    0.0000 28

 23 omega   61.00   86.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  150.0000 25

 24 omega   37.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000  -60.0000 139

 25 omega   50.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   60.0000 42

 26 omega   41.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -150.0000 67

 27 omega   36.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 71

 28 omega  103.00  128.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 25

 29 omega   88.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 25

 30 omega   55.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 48

 31 omega   68.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 25

 32 omega   50.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 44

 33 omega   38.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 50

 34 omega  122.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 26

 35 omega   55.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 60

 36 omega  148.00  173.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25

 37 omega  128.00  153.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

 38 omega  118.00  143.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 25

 39 omega   77.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0608559000
_diffrn_orient_matrix_UB_12      -0.1359817000
_diffrn_orient_matrix_UB_13      -0.0505789000
_diffrn_orient_matrix_UB_21      0.1162358000
_diffrn_orient_matrix_UB_22      -0.0109167000
_diffrn_orient_matrix_UB_23      -0.0599104000
_diffrn_orient_matrix_UB_31      0.0783480000
_diffrn_orient_matrix_UB_32      -0.0286589000
_diffrn_orient_matrix_UB_33      0.0833085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10102
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.000
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description
;
;
_exptl_crystal_F_000             774
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1411P)^2^+0.6728P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2077
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8543
_reflns_number_total             10102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           lyr13-20130614
_cod_original_cell_volume        1632.18(11)
_cod_database_code               1560633
_chemical_oxdiff_formula         'C H N O Cu'
_reflns_odcompleteness_completeness 97.68
_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
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1(0.25) O3(0.75) O12(0.25) O4(0.75) O5(0.25) O6(0.75) O7(0.75)
 O13(0.25) O8(0.75) O9(0.25) O10(0.75) O11(0.25)
3.a Riding coordinates:
 C26(H4WA,H4WB,H2WA,H2WB)
3.b Free rotating group:
 O3W(H3WA,H3WB)
3.c Rotating group:
 O2(H2A,H2B)
3.d Secondary CH2 refined with riding coordinates:
 C2(H2C,H2D), C3(H3A,H3B), C7(H7A,H7B), C20(H20A,H20B), C24(H24A,H24B),
 C25(H25A,H25B)
3.e Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22)
3.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C)
;
_shelx_hkl_checksum              30671
_shelx_res_checksum              54697
_shelxl_version_number           2013-2