Tetrakis[(3-hydroxypropyl)dimethylammonium] tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-bis[chloridocuprate(II)](<i>Cu{—</i>Cu}) dichloride
Shahid, Muhammad; Mazhar, Muhammad; Zeller, Matthias; Hunter, Allen D.; Acta Crystallographica Section E 65 (2009) m345–m346; doi:10.1107/S160053680900662X

data_2221196
_publ_section_title
;Tetrakis[(3-hydroxypropyl)dimethylammonium]
 tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis[chloridocuprate(II)](<i>Cu{---</i>Cu})
 dichloride
;
_journal_coeditor_code           SU2095
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m345
_journal_page_last               m346
_journal_paper_doi               10.1107/S160053680900662X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C5 H14 N O)4 [Cu2 (C2 H3 O2)4 Cl2] Cl2'
_chemical_formula_moiety
'4(C5 H14 N O +), C8 H12 Cl2 Cu2 O8 2-, 2(Cl -)'
_chemical_formula_sum            'C28 H68 Cl4 Cu2 N4 O12'
_chemical_formula_weight         921.74
_chemical_name_systematic
;
Tetrakis[(3-hydroxypropyl)dimethylammonium] tetra-\m-acetato-
\k^8^<i>O</i>:<i>O</i>'-bis[chloridocuprate(II)](<i>Cu---Cu</i>) dichloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.940(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.438(3)
_cell_length_b                   11.266(3)
_cell_length_c                   16.876(4)
_cell_measurement_reflns_used    2075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.72
_cell_volume                     2153.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction
'SAINT (Bruker, 2008) and CELL NOW (Sheldrick, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.671
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0511P)^2^+2.2181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                4776
_reflns_number_total             5259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2153.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221196
_cod_database_fobs_code          2221196