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_1561828
_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
'0.13(C176 H112 Br32 Co8 N32 O32), 0.5(C4 H6 O2)'
_chemical_formula_sum            'C24 H17 Br4 Co N4 O5'
_chemical_formula_weight         819.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/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                 91.038(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.4029(5)
_cell_length_b                   17.3310(5)
_cell_length_c                   38.6793(15)
_cell_measurement_reflns_used    6824
_cell_measurement_temperature    292.82(10)
_cell_measurement_theta_max      27.6170
_cell_measurement_theta_min      3.2530
_cell_volume                     13674.9(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   39.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8251   71.0000 -131.0000 50

  2 omega  -26.00   -1.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8251  -71.0000   98.0000 25

  3 omega  -45.00  -18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9813   71.0000 -131.0000 27

  4 omega   35.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8251  178.0000  120.0000 34

  5 omega  -13.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8251   77.0000  120.0000 102

  6 omega  -86.00  -61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9813  -57.0000  150.0000 25

  7 omega  -75.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9813  -57.0000  -30.0000 77
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0183959000
_diffrn_orient_matrix_UB_12      -0.0141119000
_diffrn_orient_matrix_UB_13      0.0140471000
_diffrn_orient_matrix_UB_21      0.0091545000
_diffrn_orient_matrix_UB_22      -0.0382850000
_diffrn_orient_matrix_UB_23      -0.0042375000
_diffrn_orient_matrix_UB_31      0.0280477000
_diffrn_orient_matrix_UB_32      0.0032331000
_diffrn_orient_matrix_UB_33      0.0110025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            36702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57043
_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    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             6336
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0742
_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^)+(0.1310P)^2^+188.1380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2709
_reflns_number_gt                7224
_reflns_number_total             12063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-229-49.cif
_cod_data_source_block           8
_cod_original_cell_volume        13674.8(7)
_cod_database_code               1561828
_chemical_oxdiff_formula         'C H O N Br Co'
_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
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C11(H11A,H11B), C4(H4A,H4B), C26(H26A,H26B), C47(H47A,H47B),
 C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C9(H9), C35(H35), C8(H8), C31(H31), C28(H28), C13(H13),
 C36(H36), C34(H34), C6(H6), C14(H14), C12(H12), C7(H7), C25(H25), C23(H23),
 C1(H1), C24(H24), C3(H3), C2(H2), C46(H46), C48(H48)
;