Crystal structure of di-μ-chlorido-bis[chloridobis(1,2-dimethyl-5-nitro-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)] acetonitrile disolvate
Quinlivan, Patrick J.; Upmacis, Rita K.; Acta Crystallographica Section E 72 (2016) 1633–1636; doi:10.1107/S2056989016015413

data_2241904
_publ_section_title
;
 Crystal structure of
 di-\m-chlorido-bis[chloridobis(1,2-dimethyl-5-nitro-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]
 acetonitrile disolvate
;
_journal_coeditor_code           LH5820
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1633
_journal_page_last               1636
_journal_paper_doi               10.1107/S2056989016015413
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu2 Cl4 (C5 H7 N3 O2)4], 2C2 H3 N'
_chemical_formula_moiety         'C20 H28 Cl4 Cu2 N12 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C24 H34 Cl4 Cu2 N14 O8'
_chemical_formula_weight         915.53
_chemical_name_systematic
'Di-\m-chlorido-bis[chloridobis(1,2-dimethyl-5-nitro-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]  acetonitrile disolvate'
_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           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.4240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9545(8)
_cell_length_b                   6.7004(4)
_cell_length_c                   19.5031(11)
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.94
_cell_volume                     1812.10(18)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         1.468
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;The unit cell contains 4 acetonitrile molecules which have been
treated as a diffuse contribution to the overall scattering without
specific atom positions by SQUEEZE/PLATON.
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic Tool,
Utrecht University, Utrecht, The Netherlands.
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13.
;
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                5034
_reflns_number_total             5564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5820sup1.cif
_cod_data_source_block           I
_cod_database_code               2241904
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.862
_shelx_hkl_checksum              40972
_shelx_res_checksum              85967
_cod_database_fobs_code 2241904