Transition metal coordination polymers based on tetrabromoterephthalic and bis(imidazole) ligands: Syntheses, structures, topological analysis and photoluminescence properties
Zhang, Xiaowei; Xing, Peiqi; Geng, Xiujuan; Sun, Daofeng; Xiao, Zhenyu; Wang, Lei; Journal of Solid State Chemistry 229 (2015) 49–61; doi:10.1016/j.jssc.2015.05.008

data_1561823
_publ_section_title
;
 Transition metal coordination polymers based on tetrabromoterephthalic
 and bis(imidazole) ligands: Syntheses, structures, topological analysis
 and photoluminescence properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              49
_journal_page_last               61
_journal_paper_doi               10.1016/j.jssc.2015.05.008
_journal_volume                  229
_journal_year                    2015
_chemical_formula_moiety         'C20 H18 Br2 Cd Cl N4 O2'
_chemical_formula_sum            'C20 H18 Br2 Cd Cl N4 O2'
_chemical_formula_weight         654.05
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.7419(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8105(2)
_cell_length_b                   13.94092(14)
_cell_length_c                   11.53789(19)
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    294.54(10)
_cell_measurement_theta_max      69.9870
_cell_measurement_theta_min      4.1690
_cell_volume                     2197.04(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.54(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -23.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 26

  2 omega   39.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 28

  3 omega  -19.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 44

  4 omega   23.00   62.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   90.0000 39

  5 omega   -3.00  109.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000   60.0000 112

  6 omega   30.00   81.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 51

  7 omega   64.00  114.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 50

  8 omega   49.00   75.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 26

  9 omega   84.00  132.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   90.0000 48

 10 omega   41.00  112.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -30.0000 71

 11 omega   39.00   87.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 48

 12 omega   46.00   83.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -90.0000 37

 13 omega   63.00   89.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -60.0000 26

 14 omega   11.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 38

 15 omega  -50.00   17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 67

 16 omega  -20.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 26

 17 omega   39.00  121.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 82

 18 omega   26.00   64.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 38

 19 omega   23.00  111.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   30.0000 88

 20 omega  -14.00   33.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   30.0000 47

 21 omega   -1.00   76.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 77

 22 omega  -15.00   11.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -150.0000 26

 23 omega   66.00  114.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 48

 24 omega   36.00   62.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 26

 25 omega   54.00   86.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 32

 26 omega   70.00   96.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 26

 27 omega   94.00  143.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  120.0000 49

 28 omega   53.00   91.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 38

 29 omega   34.00   62.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 28

 30 omega  103.00  161.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  120.0000 58

 31 omega   58.00   84.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 26

 32 omega  100.00  173.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 73

 33 omega   34.00   91.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 57

 34 omega   41.00  101.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 60

 35 omega   78.00  109.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 31

 36 omega   70.00  173.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -150.0000 103

 37 omega   53.00  107.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -150.0000 54

 38 omega   98.00  124.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -90.0000 26

 39 omega  -32.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  150.0000 103

 40 omega  -27.00   11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  -90.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0807494000
_diffrn_orient_matrix_UB_12      0.0135404000
_diffrn_orient_matrix_UB_13      0.1318346000
_diffrn_orient_matrix_UB_21      0.0522426000
_diffrn_orient_matrix_UB_22      0.0721948000
_diffrn_orient_matrix_UB_23      -0.0540330000
_diffrn_orient_matrix_UB_31      -0.0589304000
_diffrn_orient_matrix_UB_32      0.0825589000
_diffrn_orient_matrix_UB_33      0.0256429000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15961
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.24
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1268
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.8233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                3561
_reflns_number_total             3934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-229-49.cif
_cod_data_source_block           3
_cod_original_cell_volume        2197.05(5)
_cod_database_code               1561823
_chemical_oxdiff_formula         'C H O N Ca'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C12(H12), C18(H18), C6(H6), C17(H17), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C)
;