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_7021636
_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            'C32 H36 Cu N7 O9'
_chemical_formula_weight         726.22
_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                78.556(5)
_cell_angle_beta                 80.590(5)
_cell_angle_gamma                67.806(6)
_cell_formula_units_Z            2
_cell_length_a                   11.5604(7)
_cell_length_b                   12.3073(8)
_cell_length_c                   13.3623(8)
_cell_measurement_reflns_used    7888
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.84
_cell_measurement_theta_min      3.39
_cell_volume                     1717.1(2)
_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      150
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'w\ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ry Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7888
_diffrn_reflns_theta_full        70.84
_diffrn_reflns_theta_max         70.84
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            'Bluish green'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
Approximately 8.3% of the unit cell volume comprises two 
disordered solvents which could not be modelled as discrete atomic sites.
We employed PLATON SQUEEZE to calculate the contribution to the diffraction
from the solvent region. SQUEEZE estimated a total count of 75 electrons 
per unit cell, which was assigned to be two nitrate ions per unit cell.

The final formula was calculated based on the elemental analysis data.
 
;
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+2.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                5494
_reflns_number_total             6472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50675d.txt
_cod_data_source_block           4
_cod_original_cell_volume        1717.07(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021636