Crystal structure of <i>catena</i>-poly[hemi[1,3-bis(2,6-diisopropyl)imidazolium] [[μ~3~-acetato-κ^3^<i>O</i>:<i>O</i>:<i>O</i>'-tri-μ~2~-acetato-κ^6^<i>O</i>:<i>O</i>'-dicopper(II)(<i>Cu</i>—<i>Cu</i>)]-μ-chlorido] dichloromethane sesquisolvate]
Iqbal, Mohammad; Raftery, James; Quayle, Peter; Acta Crystallographica Section E 71 (2015) m148–m149; doi:10.1107/S2056989015013675

data_2240956
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[hemi[1,3-bis(2,6-diisopropyl)imidazolium]
 [[\m~3~-acetato-\k^3^<i>O</i>:<i>O</i>:<i>O</i>'-tri-\m~2~-acetato-\k^6^<i>O</i>:<i>O</i>'-dicopper(II)(<i>Cu</i>---<i>Cu</i>)]-\m-chlorido]
 dichloromethane sesquisolvate]
;
_journal_coeditor_code           SU5152
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m148
_journal_page_last               m149
_journal_paper_doi               10.1107/S2056989015013675
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'(C27 H37 N2) [Cu4 (C2 H3 O2)8 Cl], 3C H2 Cl2'
_chemical_formula_moiety
'C27 H37 N2 +, C16 H24 Cl Cu4 O16 -, 3(C H2 Cl2)'
_chemical_formula_sum            'C46 H67 Cl7 Cu4 N2 O16'
_chemical_formula_weight         1406.32
_chemical_name_systematic
;<i>catena</i>-Poly[hemi(1,3-bis(2,6-diisopropyl)imidazolium)
[[\m~3~-acetato-\k^3^<i>O</i>:<i>O</i>:<i>O</i>'-
tri-\m~2~-acetato-\k^6^<i>O</i>:<i>O</i>'-dicopper(II)(<i>Cu</i>---<i>Cu</i>)]-\m-chlorido]
dichloromethane sesquisolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 117.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.097(2)
_cell_length_b                   13.146(2)
_cell_length_c                   23.607(3)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.31
_cell_volume                     6103.5(13)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0788
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26111
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         1.863
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  0.9179
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0252P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                5215
_reflns_number_total             7274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5152sup1.cf
_cod_data_source_block           I
_cod_database_code               2240956
_shelx_hkl_checksum              15056
_shelx_res_checksum              58345
_shelxl_version_number           2014/6
_cod_database_fobs_code 2240956