Crystal structures, topological analysis and luminescence properties of three coordination polymers based on a semi-rigid ligand and N-donor ligand linkers
Liu, Xiaobin; Xiao, Zhenyu; Huang, Ao; Wang, Wen; Zhang, Liangliang; Wang, Rongming; Sun, Daofeng; New J. Chem. 40 (2016) 5957–; doi:10.1039/C6NJ00180G

data_7055633
_publ_section_title
;
 Crystal structures, topological analysis and luminescence properties of
 three coordination polymers based on a semi-rigid ligand and N-donor
 ligand linkers
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5957
_journal_paper_doi               10.1039/C6NJ00180G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C50 H36 Cd2 N2 O10'
_chemical_formula_sum            'C50 H36 Cd2 N2 O10'
_chemical_formula_weight         1049.61
_chemical_name_systematic        'Complex 1'
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-27 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                77.307(4)
_cell_angle_beta                 80.723(4)
_cell_angle_gamma                83.274(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7683(5)
_cell_length_b                   14.1119(7)
_cell_length_c                   14.4106(7)
_cell_measurement_reflns_used    5171
_cell_measurement_temperature    295
_cell_measurement_theta_max      70.0460
_cell_measurement_theta_min      4.0270
_cell_volume                     2100.79(18)
_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, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega   43.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 25

  2 omega  -27.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 61

  3 omega   39.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 27

  4 omega  -19.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 44

  5 omega   28.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 38

  6 omega   28.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   90.0000 96

  7 omega   70.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -60.0000 49

  8 omega    3.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  150.0000 73

  9 omega   -6.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -150.0000 82

 10 omega   16.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -60.0000 50

 11 omega   37.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000   60.0000 27

 12 omega   82.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 29

 13 omega   59.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -180.0000 61

 14 omega   45.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 55

 15 omega   38.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 46

 16 omega   75.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -120.0000 103

 17 omega   58.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 40

 18 omega   34.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 55

 19 omega   41.00  132.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -90.0000 91

 20 omega  130.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -30.0000 47

 21 omega   35.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 57

 22 omega   93.00  151.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -180.0000 58

 23 omega  105.00  135.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 30

 24 omega   59.00  101.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  150.0000 42

 25 omega   35.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 76

 26 omega   72.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 32

 27 omega   64.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 51

 28 omega   46.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 33

 29 omega   54.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 27

 30 omega   79.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 25

 31 omega   37.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 44

 32 omega   68.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -30.0000 60

 33 omega  -74.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000   30.0000 123

 34 omega  -22.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 91

 35 omega  -32.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 103

 36 omega   22.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 76
;
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0164505000
_diffrn_orient_matrix_UB_12      0.1089850000
_diffrn_orient_matrix_UB_13      -0.0470674000
_diffrn_orient_matrix_UB_21      -0.0894654000
_diffrn_orient_matrix_UB_22      0.0194429000
_diffrn_orient_matrix_UB_23      0.0898912000
_diffrn_orient_matrix_UB_31      0.1135406000
_diffrn_orient_matrix_UB_32      0.0188991000
_diffrn_orient_matrix_UB_33      0.0441820000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14767
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.461
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74745
_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_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     954
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+49.8960P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5273
_reflns_number_total             7403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00180g2.cif
_cod_data_source_block           liuxiaobin-217
_cod_depositor_comments
'Adding full bibliography for 7055633--7055635.cif.'
_cod_database_code               7055633
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N Cd'
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C42 \\sim C41 \\sim C22 \\sim C43 \\sim C4 \\sim C47 \\sim C13 \\sim C14 \\sim
C37 \\sim C12 \\sim C3 \\sim C21 \\sim C48 \\sim C31 \\sim C20 \\sim C11 \\sim
C32 \\sim C23 \\sim C10 \\sim C19 \\sim C33 \\sim C29 \\sim C40 \\sim C45 \\sim
C16 \\sim C5 \\sim C2 \\sim C7 \\sim C24 \\sim C30 \\sim C15 \\sim C46 \\sim C9
\\sim C26 \\sim C8 \\sim C18 \\sim C28 \\sim C1 \\sim C49 \\sim C50 \\sim C39
\\sim C36 \\sim C35 \\sim C38 \\sim C27 \\sim C17 \\sim C25 \\sim C34 \\sim C44
\\sim C6 \\sim N1 \\sim N2: within 3.7A with sigma of 0.005 and sigma for
terminal atoms of 0.001
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C41(H41), C22(H22), C47(H47), C13(H13), C37(H37), C12(H12), C3(H3),
 C21(H21), C31(H31), C32(H32), C29(H29), C45(H45), C16(H16), C2(H2), C7(H7),
 C15(H15), C46(H46), C9(H9), C26(H26), C8(H8), C18(H18), C28(H28), C49(H49),
 C50(H50), C39(H39), C36(H36), C38(H38), C17(H17), C25(H25), C44(H44), C6(H6)
;
_shelx_res_checksum              8830
_olex2_date_sample_data_collection 1394420525.69
_olex2_submission_special_instructions 'No special instructions were received'