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_1561825
_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         'C36 H28 Br4 Cd N8 O4, 2(H2 O)'
_chemical_formula_sum            'C36 H32 Br4 Cd N8 O6'
_chemical_formula_weight         1104.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.354(7)
_cell_angle_beta                 104.084(8)
_cell_angle_gamma                90.324(8)
_cell_formula_units_Z            1
_cell_length_a                   8.9520(8)
_cell_length_b                   10.1519(9)
_cell_length_c                   11.7454(8)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    292.8(5)
_cell_measurement_theta_max      27.9080
_cell_measurement_theta_min      3.3410
_cell_volume                     965.89(15)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      292.8(5)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -29.00   92.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813   19.0000  150.0000 121

  2 omega  -11.00   90.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813   77.0000  -30.0000 101

  3 omega   23.00   62.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000   90.0000 39

  4 omega   -2.00   87.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813   57.0000 -150.0000 89

  5 omega   -8.00   20.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000  120.0000 28

  6 omega  -32.00   -1.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -77.0000 -150.0000 31

  7 omega   35.00   88.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000   90.0000 53
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0144161000
_diffrn_orient_matrix_UB_12      -0.0702941000
_diffrn_orient_matrix_UB_13      -0.0055004000
_diffrn_orient_matrix_UB_21      -0.0681075000
_diffrn_orient_matrix_UB_22      -0.0081874000
_diffrn_orient_matrix_UB_23      0.0185842000
_diffrn_orient_matrix_UB_31      -0.0435098000
_diffrn_orient_matrix_UB_32      -0.0245053000
_diffrn_orient_matrix_UB_33      -0.0638603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49311
_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
;
;
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             540
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2888
_reflns_number_total             3395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-229-49.cif
_cod_data_source_block           5
_cod_original_cell_volume        965.89(14)
_cod_database_code               1561825
_chemical_oxdiff_formula         'C H O N Br Cd'
_reflns_odcompleteness_completeness 99.72
_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 O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C5(H5), C7(H7), C12(H12), C11(H11), C6(H6), C18(H18),
 C16(H16), C17(H17)
;