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_7219253
_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         '0.25(C192 H104 N32 O32 Zn8), 0.5(H4 O2)'
_chemical_formula_sum            'C48 H28 N8 O9 Zn2'
_chemical_formula_weight         991.52
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 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                90.00
_cell_angle_beta                 105.721(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7709(6)
_cell_length_b                   11.0788(2)
_cell_length_c                   18.5004(6)
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    297.78(10)
_cell_measurement_theta_max      70.4010
_cell_measurement_theta_min      4.0340
_cell_volume                     4492.6(2)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297.78(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -16.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 65

  2 omega   -5.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 74

  3 omega   37.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 59

  4 omega   39.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 30

  5 omega   28.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   60.0000 91

  6 omega  -16.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000 -120.0000 96

  7 omega   35.00   92.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 57

  8 omega   60.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 55

  9 omega   39.00   93.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 54

 10 omega   47.00  104.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 57

 11 omega   49.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 39

 12 omega   36.00   62.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000  -90.0000 26

 13 omega   73.00  170.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000  -90.0000 97

 14 omega   37.00  125.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0196903000
_diffrn_orient_matrix_UB_12      0.0093707000
_diffrn_orient_matrix_UB_13      -0.0732266000
_diffrn_orient_matrix_UB_21      0.0673943000
_diffrn_orient_matrix_UB_22      -0.0090643000
_diffrn_orient_matrix_UB_23      0.0454820000
_diffrn_orient_matrix_UB_31      -0.0031561000
_diffrn_orient_matrix_UB_32      -0.1383190000
_diffrn_orient_matrix_UB_33      -0.0081611000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7483
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90601
_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_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0902P)^2^+11.1618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3411
_reflns_number_total             3995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14862b2.cif
_cod_data_source_block           yzh-3736-150k
_cod_database_code               7219253
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C29 \\sim C26 \\sim C25 \\sim C20 \\sim C23 \\sim C21 \\sim C24 \\sim C27 \\sim
C28 \\sim C22: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.08
3. Others
 Fixed Sof: H5A(0.5) H5B(0.5) C26(0.5) C23(0.5) C25(0.5) C20(0.5) C24(0.5)
 C28(0.5) C27(0.5) C22(0.5) C29(0.5) C21(0.5)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C8(H8), C16(H16), C4(H4), C14(H14), C9(H9), C15(H15),
 C3(H3), C18(H18), C6(H6), C12(H12), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'