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_7219255
_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         'C20 H15 Cd N2 O4'
_chemical_formula_sum            'C20 H15 Cd N2 O4'
_chemical_formula_weight         459.74
_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             2014-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-10-10 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.088(5)
_cell_angle_beta                 107.870(5)
_cell_angle_gamma                90.637(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3360(5)
_cell_length_b                   10.5155(6)
_cell_length_c                   13.4550(8)
_cell_measurement_reflns_used    5838
_cell_measurement_temperature    295.45(10)
_cell_measurement_theta_max      28.5380
_cell_measurement_theta_min      3.6480
_cell_volume                     1078.50(12)
_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      295.45(10)
_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   39.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000   30.0000 34

  2 omega    0.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813   57.0000 -180.0000 88

  3 omega  -43.00   51.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -77.0000   30.0000 94

  4 omega   35.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000  -90.0000 25

  5 omega  -16.00   34.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -57.0000 -150.0000 50

  6 omega    3.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813   57.0000  -30.0000 70

  7 omega  -17.00    9.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -95.0000  -22.0000 26

  8 omega  -17.00   12.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -77.0000  120.0000 29

  9 omega  -84.00    3.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -62.0000   73.7354 87
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0742614000
_diffrn_orient_matrix_UB_12      -0.0241307000
_diffrn_orient_matrix_UB_13      -0.0452734000
_diffrn_orient_matrix_UB_21      0.0486718000
_diffrn_orient_matrix_UB_22      -0.0390107000
_diffrn_orient_matrix_UB_23      -0.0290308000
_diffrn_orient_matrix_UB_31      -0.0137702000
_diffrn_orient_matrix_UB_32      -0.0531450000
_diffrn_orient_matrix_UB_33      0.0207614000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8831
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_refine_diff_density_max         1.941
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+2.5950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                3472
_reflns_number_total             3780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14862b2.cif
_cod_data_source_block           yzh-3422
_cod_original_cell_volume        1078.51(11)
_cod_database_code               7219255
_chemical_oxdiff_formula         'C H O N Cd'
_reflns_odcompleteness_completeness 99.84
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C18(H18), C12(H12), C14(H14), C11(H11), C20(H20), C17(H17), C4(H4),
 C7(H7), C3(H3)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'