Crystal structures, topologies and luminescent properties of three Zn(II)/Cd(II) coordination networks based on naphthalene-2,6-dicarboxylic acid and different bis(imidazole) linkers
Yan, Zhi-hao; Wang, Wen; Zhang, Liangliang; zhang, xiaowei; Wang, Lei; Wang, Rongming; Sun, Daofeng; RSC Adv.  (2015) –; doi:10.1039/C4RA14862B

data_7219254
_publ_section_title
;
 Crystal structures, topologies and luminescent properties of three
 Zn(II)/Cd(II) coordination networks based on naphthalene-2,6-dicarboxylic
 acid and different bis(imidazole) linkers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14862B
_journal_year                    2015
_chemical_formula_moiety         'C26 H20 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C26 H22 N4 O5 Zn'
_chemical_formula_weight         535.85
_chemical_name_systematic
;
 ? 
;
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_audit_update_record
;
2015-01-06 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                70.299(3)
_cell_angle_beta                 79.799(3)
_cell_angle_gamma                72.102(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5458(3)
_cell_length_b                   10.5524(3)
_cell_length_c                   13.9153(5)
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    296.11(13)
_cell_measurement_theta_max      70.5140
_cell_measurement_theta_min      4.6200
_cell_volume                     1251.56(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.11(13)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -26.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -180.0000 58

  2 omega  -63.00    1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 64

  3 omega   35.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -180.0000 35

  4 omega   96.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   60.0000 27

  5 omega  -14.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -90.0000 85

  6 omega   15.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  120.0000 35

  7 omega   96.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 26

  8 omega  -11.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   30.0000 82

  9 omega    7.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000 -150.0000 119

 10 omega   23.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 87

 11 omega   27.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 33

 12 omega   61.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 78

 13 omega   76.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 27

 14 omega   35.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 32

 15 omega   98.00  171.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   30.0000 73

 16 omega   65.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 57

 17 omega   45.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 45

 18 omega   46.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 43

 19 omega   48.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 53

 20 omega   36.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 35

 21 omega   41.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -120.0000 66

 22 omega   56.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 41

 23 omega   75.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 40

 24 omega   40.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -90.0000 53

 25 omega   37.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000    0.0000 139

 26 omega   35.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 79

 27 omega  -27.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000    0.0000 100

 28 omega  -74.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  150.0000 123

 29 omega   32.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -60.0000 91

 30 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 103

 31 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 103

 32 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 103

 33 omega   32.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   30.0000 91

 34 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 103

 35 omega   76.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 102

 36 omega   68.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -60.0000 110

 37 omega   36.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000 -150.0000 142
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0429587000
_diffrn_orient_matrix_UB_12      -0.0393295000
_diffrn_orient_matrix_UB_13      -0.0856807000
_diffrn_orient_matrix_UB_21      -0.1549179000
_diffrn_orient_matrix_UB_22      0.1009825000
_diffrn_orient_matrix_UB_23      0.0052407000
_diffrn_orient_matrix_UB_31      0.0557849000
_diffrn_orient_matrix_UB_32      0.1189606000
_diffrn_orient_matrix_UB_33      -0.0809516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1380P)^2^+2.7520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                3954
_reflns_number_total             4409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14862b2.cif
_cod_data_source_block           2
_cod_database_code               7219254
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H16(0.066) H11(0.063) H26A(0.09) H26B(0.09) H26C(0.09) H10(0.063)
 H22(0.065) H14(0.055) H3(0.081) H5(0.092) H6(0.09) H15(0.06) H24(0.054)
 H13(0.056) H19A(0.161) H19B(0.161) H19C(0.161) H21(0.063) H9(0.061) H20(0.05)
 H5A(0.171) H5B(0.171)
 Fixed X: H16(0.4692) H11(0.8216) H26A(0.1589) H26B(0.2934) H26C(0.1965)
 H10(0.6891) H22(0.3247) H14(0.7947) H3(0.2358) H5(0.0232) H6(-0.1482)
 H15(0.8115) H24(0.0344) H13(0.3922) H19A(0.726) H19B(0.5883) H19C(0.5838)
 H21(0.4827) H9(0.9661) H20(0.2145) H5A(-0.042) H5B(0.1059)
 Fixed Y: H16(-0.3154) H11(0.578) H26A(-0.1736) H26B(-0.1806) H26C(-0.2854)
 H10(0.4311) H22(0.168) H14(-0.0761) H3(0.4873) H5(0.1883) H6(0.3101) H15(-
 0.3227) H24(0.2152) H13(-0.1079) H19A(-0.5141) H19B(-0.39) H19C(-0.5444)
 H21(0.2335) H9(0.3182) H20(0.0576) H5A(0.0522) H5B(-0.0217)
 Fixed Z: H16(1.0608) H11(0.3542) H26A(0.723) H26B(0.6402) H26C(0.6649)
 H10(0.4628) H22(0.389) H14(0.7621) H3(0.8637) H5(0.9698) H6(1.0703)
 H15(0.8536) H24(0.4079) H13(0.8596) H19A(0.7865) H19B(0.747) H19C(0.7681)
 H21(0.473) H9(0.6809) H20(0.6877) H5A(0.8559) H5B(0.8597)
;
_olex2_submission_special_instructions 'No special instructions were received'