Syntheses, structures and properties of five entangled coordination polymers constructed with trigonal N-donor ligands
Chen, Yu; Yang, Juan; Wang, Xichi; Xu, Yuci; Xu, Huiling; Zeng, Xiaoshan; Xiao, Dongrong; RSC Adv.  (2016) –; doi:10.1039/C5RA19086J

data_7223818
_publ_section_title
;
 Syntheses, structures and properties of five entangled coordination
 polymers constructed with trigonal N-donor ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA19086J
_journal_year                    2016
_chemical_formula_moiety         'C35 H24 N4 Ni O6, H2 O0.5'
_chemical_formula_sum            'C35 H26 N4 Ni O6.5'
_chemical_formula_weight         665.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-07-27
_audit_creation_method
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_audit_update_record
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2015-07-28 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.349(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9008(6)
_cell_length_b                   7.98993(8)
_cell_length_c                   29.2439(5)
_cell_measurement_reflns_used    25536
_cell_measurement_temperature    291.85(10)
_cell_measurement_theta_max      71.3050
_cell_measurement_theta_min      4.5500
_cell_volume                     6154.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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_diffrn_ambient_environment      air
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_diffrn_detector_type            EosS2
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   60.0000 94

  2 omega  -33.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203    0.0000  -90.0000 139

  3 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000  -60.0000 94

  4 omega    3.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   90.0000  -40.9248 29

  5 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000 -180.0000 94

  6 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000  -60.0000 88

  7 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000   90.0000 52

  8 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000  -30.0000 52

  9 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -180.0000 75

 10 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000   60.0000 94

 11 omega   39.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 71

 12 omega   40.00   98.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

 13 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

 14 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

 15 omega   90.00  175.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 85

 16 omega   41.00  126.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 85

 17 omega   70.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

 18 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

 19 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

 20 omega   91.00  176.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 85

 21 omega   38.00  116.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000  -60.0000 78

 22 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

 23 omega   39.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 71

 24 omega   40.00   98.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

 25 omega   39.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 71

 26 omega   39.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71

 27 omega   38.00   91.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

 28 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -120.0000 94

 29 omega  -32.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000 -150.0000 88

 30 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  150.0000 94

 31 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000  150.0000 88

 32 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -60.0000 94

 33 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000   30.0000 88

 34 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000  120.0000 75

 35 omega    2.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   92.0000   29.7851 26

 36 omega   87.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 91

 37 omega   87.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 91

 38 omega   91.00  176.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 85

 39 omega   70.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 108

 40 omega   87.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 91

 41 omega   81.00  163.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 82

 42 omega   87.00  178.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 91
;
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_diffrn_orient_matrix_UB_12      -0.0305911000
_diffrn_orient_matrix_UB_13      -0.0257101000
_diffrn_orient_matrix_UB_21      0.0499438000
_diffrn_orient_matrix_UB_22      0.0041437000
_diffrn_orient_matrix_UB_23      0.0581467000
_diffrn_orient_matrix_UB_31      -0.0037791000
_diffrn_orient_matrix_UB_32      -0.1902966000
_diffrn_orient_matrix_UB_33      0.0053791000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0160
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_number            43596
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_diffrn_reflns_theta_full        67.684
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_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0791P)^2^+6.3962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5673
_reflns_number_total             5967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra19086j2.cif
_cod_data_source_block           compound-2
_cod_original_cell_volume        6154.0(2)
_cod_original_formula_sum        'C35 H26 N4 Ni O6.50'
_cod_database_code               7223818
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C1 H1 O1 Ni1 N1'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Sof: O7(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'