Anion-dependent assemblies of a series of Cd(ii) coordination complexes based on an asymmetric multi-dentate ligand and inorganic SBUs: syntheses, crystal structures, and fluorescent properties
Liang, Guorui; Liu, Yaru; Zhang, Xiao; Yi, Zhihui; CrystEngComm 16 (2014) 9896–; doi:10.1039/C4CE01456A

data_7218056
_publ_section_title
;
 Anion-dependent assemblies of a series of Cd(ii) coordination complexes
 based on an asymmetric multi-dentate ligand and inorganic SBUs:
 syntheses, crystal structures, and fluorescent properties
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9896
_journal_paper_doi               10.1039/C4CE01456A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C28 H38 Cd2 Cl2 N16 O2'
_chemical_formula_sum            'C28 H38 Cd2 Cl2 N16 O2'
_chemical_formula_weight         926.44
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0585(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.46876(11)
_cell_length_b                   15.99954(13)
_cell_length_c                   19.46996(19)
_cell_measurement_reflns_used    15797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7140
_cell_measurement_theta_min      3.6120
_cell_volume                     3783.70(6)
_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
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9904
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0447650000
_diffrn_orient_matrix_UB_12      -0.0106467000
_diffrn_orient_matrix_UB_13      0.0800028000
_diffrn_orient_matrix_UB_21      -0.0358311000
_diffrn_orient_matrix_UB_22      -0.0923738000
_diffrn_orient_matrix_UB_23      -0.0056876000
_diffrn_orient_matrix_UB_31      0.1130937000
_diffrn_orient_matrix_UB_32      -0.0250658000
_diffrn_orient_matrix_UB_33      -0.0128902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.794
_diffrn_reflns_theta_min         3.614
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30575
_exptl_absorpt_correction_type   empirical
_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    1.626
_exptl_crystal_F_000             1856
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+1.8006P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6684
_reflns_number_total             7210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01456a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7218054--7218059.cif.'
_cod_database_code               7218056
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.106) H2(0.132) H2A(0.059) H3(0.068) H4(0.063) H5(0.052)
 H7A(0.046) H7B(0.046) H8(0.068) H9(0.071) H11A(0.057) H11B(0.057) H12A(0.077)
 H12B(0.077) H13A(0.176) H13B(0.176) H13C(0.176) H15(0.059) H16(0.067)
 H17(0.064) H18(0.055) H20A(0.052) H20B(0.052) H21(0.056) H22(0.055)
 H24A(0.056) H24B(0.056) H25A(0.064) H25B(0.064) H26A(0.122) H26B(0.122)
 H26C(0.122) H27A(0.176) H27B(0.176) H27C(0.176) H28A(0.332) H28B(0.332)
 H28C(0.332)
 Fixed X: H2A(1.1446) H3(1.1196) H4(0.9817) H5(0.861) H7A(0.7686) H7B(0.7662)
 H8(0.6856) H9(0.5258) H11A(0.6245) H11B(0.5319) H12A(0.7593) H12B(0.672)
 H13A(0.5957) H13B(0.7209) H13C(0.6819) H15(0.325) H16(0.3355) H17(0.4723)
 H18(0.6114) H20A(0.7229) H20B(0.7188) H21(0.8039) H22(0.9659) H24A(0.9583)
 H24B(0.8651) H25A(0.8211) H25B(0.7307) H26A(0.7681) H26B(0.8926) H26C(0.8028)
 H27A(0.4959) H27B(0.4551) H27C(0.5564) H28A(1.0094) H28B(1.0033) H28C(0.9233)
 Fixed Y: H2A(0.339) H3(0.398) H4(0.4939) H5(0.5341) H7A(0.5575) H7B(0.5143)
 H8(0.4573) H9(0.3653) H11A(0.4648) H11B(0.3969) H12A(0.3638) H12B(0.2926)
 H13A(0.3232) H13B(0.3017) H13C(0.3951) H15(0.2132) H16(0.1364) H17(0.038)
 H18(0.019) H20A(0.0611) H20B(0.015) H21(0.106) H22(0.1953) H24A(0.1779)
 H24B(0.1104) H25A(0.2838) H25B(0.2143) H26A(0.273) H26B(0.2483) H26C(0.1786)
 H27A(0.1167) H27B(0.1388) H27C(0.1859) H28A(0.3653) H28B(0.4484) H28C(0.3743)
 Fixed Z: H2A(0.8233) H3(0.9262) H4(0.9264) H5(0.8234) H7A(0.6849) H7B(0.6122)
 H8(0.7781) H9(0.7526) H11A(0.5296) H11B(0.5173) H12A(0.5434) H12B(0.5411)
 H13A(0.423) H13B(0.4329) H13C(0.4252) H15(0.426) H16(0.3278) H17(0.3312)
 H18(0.4306) H20A(0.6363) H20B(0.5646) H21(0.4689) H22(0.4915) H24A(0.7278)
 H24B(0.7167) H25A(0.7053) H25B(0.7) H26A(0.8129) H26B(0.8239) H26C(0.8187)
 H27A(0.7179) H27B(0.7862) H27C(0.7693) H28A(0.4345) H28B(0.4761) H28C(0.4815)
;
_shelx_res_checksum              96327