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_7218055
_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         'C15 H15 Cd N7 S2'
_chemical_formula_sum            'C15 H15 Cd N7 S2'
_chemical_formula_weight         469.86
_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
_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                95.716(3)
_cell_angle_beta                 99.798(3)
_cell_angle_gamma                109.484(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4788(4)
_cell_length_b                   10.2419(5)
_cell_length_c                   10.5173(2)
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8170
_cell_measurement_theta_min      4.6460
_cell_volume                     934.99(7)
_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
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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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1679714000
_diffrn_orient_matrix_UB_12      -0.0519684000
_diffrn_orient_matrix_UB_13      0.0143270000
_diffrn_orient_matrix_UB_21      -0.0190611000
_diffrn_orient_matrix_UB_22      0.1317832000
_diffrn_orient_matrix_UB_23      -0.0477441000
_diffrn_orient_matrix_UB_31      -0.0510860000
_diffrn_orient_matrix_UB_32      -0.0783069000
_diffrn_orient_matrix_UB_33      -0.1423212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6942
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.710
_diffrn_reflns_theta_min         4.646
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35525
_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    1.669
_exptl_crystal_F_000             468
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0597P)^2^+0.9257P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3364
_reflns_number_total             3505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01456a2.cif
_cod_data_source_block           22
_cod_depositor_comments
'Adding full bibliography for 7218054--7218059.cif.'
_cod_original_cell_volume        935.00(7)
_cod_database_code               7218055
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.055) H2(0.059) H3A(0.05) H3B(0.05) H5(0.052) H6(0.064)
 H7(0.067) H8(0.056) H11A(0.087) H11B(0.087) H12A(0.144) H12B(0.144)
 H13A(0.281) H13B(0.281) H13C(0.281)
 Fixed X: H1(0.651) H2(0.6904) H3A(0.652) H3B(0.7307) H5(0.7219) H6(0.8548)
 H7(1.116) H8(1.2583) H11A(0.6547) H11B(0.6462) H12A(0.9021) H12B(0.9288)
 H13A(0.8805) H13B(0.7623) H13C(0.9387)
 Fixed Y: H1(0.6175) H2(0.7094) H3A(0.553) H3B(0.4406) H5(0.8292) H6(1.0659)
 H7(1.1529) H8(1.0096) H11A(0.2011) H11B(0.2451) H12A(0.3225) H12B(0.3234)
 H13A(0.0942) H13B(0.0621) H13C(0.1201)
 Fixed Z: H1(0.2707) H2(0.4998) H3A(0.7068) H3B(0.7005) H5(0.7423) H6(0.8166)
 H7(0.8915) H8(0.9011) H11A(0.4) H11B(0.5445) H12A(0.6139) H12B(0.4706)
 H13A(0.4341) H13B(0.5249) H13C(0.5864)
;
_shelx_res_checksum              92705