Luminescent imidazolium carboxylate supported aggregate and infinite coordination networks of copper and zinc.
Suresh, Paladugu; Radhakrishnan, Soumya; Naga Babu, Chatla; Sathyanarayana, Arruri; Sampath, Natarajan; Prabusankar, Ganesan; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10838–10846; doi:10.1039/c3dt50675d

data_7021638
_publ_section_title
;
 Luminescent imidazolium carboxylate supported aggregate and infinite
 coordination networks of copper and zinc.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10838
_journal_page_last               10846
_journal_paper_doi               10.1039/c3dt50675d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C13 H13 Br0.5 N2 O3 Zn0.5'
_chemical_formula_weight         317.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.119(7)
_cell_angle_beta                 83.978(7)
_cell_angle_gamma                84.959(7)
_cell_formula_units_Z            2
_cell_length_a                   4.5284(4)
_cell_length_b                   11.4135(9)
_cell_length_c                   13.2801(11)
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.78
_cell_measurement_theta_min      3.41
_cell_volume                     666.42(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997); Diamond 3.2i (Brandenburg,1999)
;
_computing_publication_material  'MERCURY (Macrae et al., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4525
_diffrn_reflns_theta_full        70.78
_diffrn_reflns_theta_max         70.78
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    3.445
_exptl_absorpt_correction_T_max  0.1768
_exptl_absorpt_correction_T_min  0.0805
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
Approximately 10% of the unit cell volume comprises a 
disordered solvent which could not be modelled as discrete atomic sites.
We employed PLATON SQUEEZE to calculate the contribution to the diffraction
from the solvent region and thereby produced a set of solvent-free diffraction
intensities. The SQUEEZE estimated a total count of 39 electrons per unit cell, 
which was assigned to be a Br ion per unit cell.

The final formula was calculated based on the elemental analysis data.
  
;
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1022P)^2^+2.7809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                2055
_reflns_number_total             2505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50675d.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C13 H13 Br0.50 N2 O3 Zn0.50'
_cod_database_code               7021638