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_7218057
_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 Cl2 N5'
_chemical_formula_sum            'C13 H15 Cd Cl2 N5'
_chemical_formula_weight         424.60
_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   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                90
_cell_angle_beta                 107.887(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3734(5)
_cell_length_b                   18.5736(5)
_cell_length_c                   9.2232(3)
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5150
_cell_measurement_theta_min      4.7680
_cell_volume                     1528.12(11)
_computing_cell_refinement
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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_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
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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_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 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1683040000
_diffrn_orient_matrix_UB_12      0.0149995000
_diffrn_orient_matrix_UB_13      0.0310717000
_diffrn_orient_matrix_UB_21      0.0211500000
_diffrn_orient_matrix_UB_22      -0.0764311000
_diffrn_orient_matrix_UB_23      -0.0549254000
_diffrn_orient_matrix_UB_31      -0.0319092000
_diffrn_orient_matrix_UB_32      0.0285092000
_diffrn_orient_matrix_UB_33      -0.1637280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.806
_diffrn_reflns_theta_min         4.762
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26672
_exptl_absorpt_correction_type   multi-scan
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             840
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0432P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2584
_reflns_number_total             2892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01456a2.cif
_cod_data_source_block           1125-12
_cod_depositor_comments
'Adding full bibliography for 7218054--7218059.cif.'
_cod_database_code               7218057
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Cd C H N O'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.038) H3(0.044) H4(0.044) H5(0.036) H7A(0.032) H7B(0.032)
 H8(0.036) H9(0.035) H11A(0.036) H11B(0.036) H12A(0.04) H12B(0.04) H13A(0.099)
 H13B(0.099) H13C(0.099)
 Fixed X: H2(0.7474) H3(0.6824) H4(0.4535) H5(0.2792) H7A(0.1697) H7B(0.1865)
 H8(0.0042) H9(-0.1674) H11A(0.1366) H11B(0.0233) H12A(0.3055) H12B(0.1949)
 H13A(0.3898) H13B(0.3397) H13C(0.2349)
 Fixed Y: H2(0.5859) H3(0.4888) H4(0.4314) H5(0.4697) H7A(0.5279) H7B(0.6005)
 H8(0.5264) H9(0.614) H11A(0.7175) H11B(0.7733) H12A(0.7462) H12B(0.8078)
 H13A(0.8535) H13B(0.8035) H13C(0.8662)
 Fixed Z: H2(0.3252) H3(0.1612) H4(0.1155) H5(0.2308) H7A(0.4486) H7B(0.5391)
 H8(0.1681) H9(0.008) H11A(0.5158) H11B(0.4158) H12A(0.3728) H12B(0.2924)
 H13A(0.4959) H13B(0.6083) H13C(0.5239)
;
_shelx_res_checksum              65984