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_1561826
_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 Co N8 O4, 2(H2 O)'
_chemical_formula_sum            'C36 H32 Br4 Co N8 O6'
_chemical_formula_weight         1051.27
_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                110.563(12)
_cell_angle_beta                 103.836(13)
_cell_angle_gamma                90.157(11)
_cell_formula_units_Z            1
_cell_length_a                   8.9963(13)
_cell_length_b                   10.0099(12)
_cell_length_c                   11.5713(16)
_cell_measurement_reflns_used    1915
_cell_measurement_temperature    292.82(10)
_cell_measurement_theta_max      25.8010
_cell_measurement_theta_min      3.2990
_cell_volume                     943.0(2)
_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      292.82(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -30.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813   19.0000  -30.0000 123

  2 omega  -12.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813   77.0000  120.0000 64

  3 omega   24.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000  -90.0000 38

  4 omega    4.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813   57.0000   30.0000 78

  5 omega   45.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000   30.0000 25

  6 omega  -29.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1376   57.0000 -180.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0227262000
_diffrn_orient_matrix_UB_12      -0.0730940000
_diffrn_orient_matrix_UB_13      -0.0141033000
_diffrn_orient_matrix_UB_21      0.0301714000
_diffrn_orient_matrix_UB_22      0.0093725000
_diffrn_orient_matrix_UB_23      0.0651505000
_diffrn_orient_matrix_UB_31      -0.0722992000
_diffrn_orient_matrix_UB_32      0.0187037000
_diffrn_orient_matrix_UB_33      0.0120230000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5955
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60475
_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    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             519
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0059P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                1979
_reflns_number_total             3282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-229-49.cif
_cod_data_source_block           6
_cod_database_code               1561826
_chemical_oxdiff_formula         'C H O N Br Co'
_reflns_odcompleteness_completeness 99.09
_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. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim N3 \\sim N4 \\sim C4 \\sim C3 \\sim C15 \\sim C2 \\sim C7
\\sim C9 \\sim C12 \\sim C1 \\sim C6 \\sim C18 \\sim C5 \\sim C13 \\sim C17
\\sim C10 \\sim C14 \\sim C11 \\sim C8 \\sim C16: within 3.7A with sigma of
0.005 and sigma for terminal atoms of 0.001
3.a Free rotating group:
 O3(H3A,H3B)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C6(H6), C18(H18), C5(H5), C13(H13), C17(H17), C10(H10),
 C11(H11), C16(H16)
;