Di-μ-iodido-bis[(dimethyl 2,2'-biquinoline-4,4'-dicarboxylate-κ^2^<i>N</i>,<i>N</i>')copper(I)]
Starosta, Radosław; Komarnicka, Urszula K.; Nagaj, Justyna; Stokowa-Sołtys, Kamila; Bykowska, Aleksandra; Acta Crystallographica Section E 68 (2012) m756–m757; doi:10.1107/S1600536812020843

data_2235121
_publ_section_title
;
 Di-\m-iodido-bis[(dimethyl
 2,2'-biquinoline-4,4'-dicarboxylate-\k^2^<i>N</i>,<i>N</i>')copper(I)]
;
_journal_coeditor_code           KP2406
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m756
_journal_page_last               m757
_journal_paper_doi               10.1107/S1600536812020843
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 I2 (C22 H16 N2 O4)2]'
_chemical_formula_moiety         'C44 H32 Cu2 I2 N4 O8'
_chemical_formula_sum            'C44 H32 Cu2 I2 N4 O8'
_chemical_formula_weight         1125.62
_chemical_name_systematic
;
Di-\m-iodido-bis[(dimethyl 2,2'-biquinoline-4,4'-dicarboxylate-
\k^2^<i>N</i>,<i>N</i>')copper(I)]
;
_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                96.59(3)
_cell_angle_beta                 102.49(3)
_cell_angle_gamma                103.51(3)
_cell_formula_units_Z            1
_cell_length_a                   8.792(3)
_cell_length_b                   9.157(3)
_cell_length_c                   12.865(4)
_cell_measurement_reflns_used    11359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.80
_cell_measurement_theta_min      2.89
_cell_volume                     968.2(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-geometry'
_diffrn_measurement_method       \w
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2006), based on expressions derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.89
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                4606
_reflns_number_total             5471
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2406.cif
_cod_data_source_block           I
_cod_original_cell_volume        968.2(5)
_cod_database_code               2235121
_cod_database_fobs_code          2235121