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_7218059
_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         'C26 H30 Cd N12 O6, C H4 O'
_chemical_formula_sum            'C27 H34 Cd N12 O7'
_chemical_formula_weight         751.06
_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     iterative
_audit_creation_date             2014-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.582(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.5918(9)
_cell_length_b                   13.5595(5)
_cell_length_c                   18.1128(6)
_cell_measurement_reflns_used    4553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6360
_cell_measurement_theta_min      3.6690
_cell_volume                     6510.1(4)
_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  '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 0.998
_diffrn_measurement_details
;
  1 omega  -15.00   37.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  -37.0000 -120.0000 52

  2 omega   40.00   84.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  178.0000   90.0000 44

  3 omega  -51.00   -9.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  -71.0000  174.0000 42

  4 omega    6.00   44.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  -71.0000  174.0000 38

  5 omega   57.00   96.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263 -178.0000 -150.0000 39

  6 omega  -46.00   28.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  -81.0000   74.8615 74
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0105514000
_diffrn_orient_matrix_UB_12      0.0410943000
_diffrn_orient_matrix_UB_13      0.0174713000
_diffrn_orient_matrix_UB_21      -0.0186394000
_diffrn_orient_matrix_UB_22      0.0043622000
_diffrn_orient_matrix_UB_23      -0.0301314000
_diffrn_orient_matrix_UB_31      -0.0160347000
_diffrn_orient_matrix_UB_32      -0.0320631000
_diffrn_orient_matrix_UB_33      0.0181997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.866
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83332
_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    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0444P)^2^+8.9585P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4510
_reflns_number_total             5952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01456a2.cif
_cod_data_source_block           20140813-2
_cod_depositor_comments
'Adding full bibliography for 7218054--7218059.cif.'
_cod_database_code               7218059
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Cd C H N O'
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.832
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-C27
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B), C24(H24A,H24B),
 C25(H25A,H25B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
4.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_shelx_res_checksum              38093
_olex2_submission_special_instructions 'No special instructions were received'