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_7218058
_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         'C13 H15 Cd N11'
_chemical_formula_sum            'C13 H15 Cd N11'
_chemical_formula_weight         437.76
_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                72.948(10)
_cell_angle_beta                 68.962(9)
_cell_angle_gamma                86.711(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5550(10)
_cell_length_b                   9.8491(12)
_cell_length_c                   9.8850(9)
_cell_measurement_reflns_used    1361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.0450
_cell_measurement_theta_min      4.7100
_cell_volume                     828.88(17)
_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 0.983
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1040724000
_diffrn_orient_matrix_UB_12      0.0724144000
_diffrn_orient_matrix_UB_13      -0.1640882000
_diffrn_orient_matrix_UB_21      -0.0665060000
_diffrn_orient_matrix_UB_22      0.1440018000
_diffrn_orient_matrix_UB_23      0.0124506000
_diffrn_orient_matrix_UB_31      0.1211319000
_diffrn_orient_matrix_UB_32      0.0294078000
_diffrn_orient_matrix_UB_33      0.0584147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6036
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         4.703
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67573
_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    1.754
_exptl_crystal_F_000             436
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0281P)^2^+0.7373P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2797
_reflns_number_total             2949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01456a2.cif
_cod_data_source_block           1127-24
_cod_depositor_comments
'Adding full bibliography for 7218054--7218059.cif.'
_cod_original_cell_volume        828.89(17)
_cod_database_code               7218058
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Cd C H N O S'
_reflns_odcompleteness_completeness 36.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.044) H3(0.049) H4(0.051) H5(0.044) H7A(0.039) H7B(0.039)
 H8(0.059) H9(0.056) H11A(0.063) H11B(0.063) H12A(0.106) H12B(0.106)
 H13A(0.152) H13B(0.152) H13C(0.152)
 Fixed X: N10(0.5) N12(0) H2(0.1745) H3(0.2595) H4(0.5034) H5(0.6743)
 H7A(0.8133) H7B(0.7689) H8(0.8499) H9(0.8643) H11A(0.637) H11B(0.6444)
 H12A(0.8734) H12B(0.8963) H13A(0.8301) H13B(0.7361) H13C(0.6674)
 Fixed Y: N10(0) N12(0) H2(0.0882) H3(0.0978) H4(0.1706) H5(0.2383)
 H7A(0.2212) H7B(0.2427) H8(0.4434) H9(0.6969) H11A(0.4078) H11B(0.5708)
 H12A(0.3868) H12B(0.5523) H13A(0.4192) H13B(0.5525) H13C(0.3998)
 Fixed Z: N10(0.5) N12(0.5) H2(1.0867) H3(1.274) H4(1.2198) H5(0.9739)
 H7A(0.6828) H7B(0.5401) H8(0.7572) H9(0.6332) H11A(0.4116) H11B(0.3285)
 H12A(0.2582) H12B(0.184) H13A(0.0372) H13B(0.057) H13C(0.159)
;
_shelx_res_checksum              37301