Crystal structure of di-μ-iodido-bis[bis(acetonitrile-κ<i>N</i>)copper(I)]
Barth, Eva Rebecca; Golz, Christopher; Knorr, Michael; Strohmann, Carsten; Acta Crystallographica Section E 71 (2015) m189–m190; doi:10.1107/S2056989015018149

data_2241174
_publ_section_title
;
 Crystal structure of
 di-\m-iodido-bis[bis(acetonitrile-\k<i>N</i>)copper(I)]
;
_journal_coeditor_code           WM5208
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m189
_journal_page_last               m190
_journal_paper_doi               10.1107/S2056989015018149
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 I2 (C2 H3 N)4]'
_chemical_formula_moiety         'C8 H12 Cu2 I2 N4'
_chemical_formula_sum            'C8 H12 Cu2 I2 N4'
_chemical_formula_weight         545.10
_chemical_name_systematic
;
Di-\m-iodido-bis[bis(acetonitrile-\k<i>N</i>)copper(I)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.957(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.669(3)
_cell_length_b                   14.367(5)
_cell_length_c                   7.944(3)
_cell_measurement_reflns_used    5543
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.050
_cell_measurement_theta_min      2.836
_cell_volume                     780.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18211
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_min         2.836
_exptl_absorpt_coefficient_mu    6.664
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.177719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.702
_refine_ls_extinction_coef       0.0356(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.2851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                1628
_reflns_number_total             1696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5208sup1.cif
_cod_data_source_block           I
_cod_database_code               2241174
_shelx_estimated_absorpt_t_min   0.176
_shelx_estimated_absorpt_t_max   0.349
_shelx_hkl_checksum              51351
_shelx_res_checksum              77505
_cod_database_fobs_code 2241174