Reactant ratio-modulated six new copper(i)‒iodide coordination complexes based on diverse [CumIm] aggregates and biimidazole linkers: syntheses, structures and temperature-dependent luminescence properties
Yuan, Shuai; Wang, Hua; Wang, Deng-Xu; Lu, Hai-Feng; Feng, Sheng-Yu; Sun, Di; CrystEngComm 15 (2013) 7792–; doi:10.1039/c3ce41021h

data_7210957
_publ_section_title
;
 Reactant ratio-modulated six new copper(i)--iodide coordination complexes
 based on diverse [CumIm] aggregates and biimidazole linkers: syntheses,
 structures and temperature-dependent luminescence properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7792
_journal_paper_doi               10.1039/c3ce41021h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C12 H10 Cu I N4'
_chemical_formula_weight         400.68
_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                115.680(3)
_cell_angle_beta                 101.089(3)
_cell_angle_gamma                109.236(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7974(16)
_cell_length_b                   9.6942(19)
_cell_length_c                   11.209(2)
_cell_measurement_temperature    298(2)
_cell_volume                     662.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3314
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_T_max  0.8265
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0349P)^2^+0.7605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                1975
_reflns_number_total             2309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41021h.txt
_cod_data_source_block           p5
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7210957