<i>catena</i>-Poly[diethyl(2-hydroxyethyl)ammonium [[tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-dicuprate(II)(<i>Cu</i>—<i>Cu</i>)]-μ-acetato-κ^2^<i>O</i>:<i>O</i>'] dichloromethane solvate]
Shahid, Muhammad; Mazhar, Muhammad; O'Brien, Paul; Afzaal, Mohammad; Raftery, James; Acta Crystallographica Section E 65 (2009) m163–m164; doi:10.1107/S1600536808044048

data_2220958
_publ_section_title
;<i>catena</i>-Poly[diethyl(2-hydroxyethyl)ammonium
 [[tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-dicuprate(II)(<i>Cu</i>---<i>Cu</i>)]-\m-acetato-\k^2^<i>O</i>:<i>O</i>']
 dichloromethane solvate]
;
_journal_coeditor_code           ZL2161
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m163
_journal_page_last               m164
_journal_paper_doi               10.1107/S1600536808044048
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C6 H16 N O) [Cu2 (C2 H3 O2)5], C H2 Cl2'
_chemical_formula_sum            'C17 H33 Cl2 Cu2 N O11'
_chemical_formula_weight         625.42
_chemical_name_common            'C6 H16 N O -, C10 H15 Cu2 O10, C H2 Cl2'
_chemical_name_systematic
;<i>catena</i>-Poly[diethyl(2-hydroxyethyl)ammonium
[[tetra-\m-acetato-\k^8^O:O'-dicuprate(II)(<i>Cu</i>---<i>Cu</i>)]-\m-acetato-
\k^2^O:O']
 dichloromethane solvate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6366(11)
_cell_length_b                   12.1078(8)
_cell_length_c                   11.9148(7)
_cell_measurement_reflns_used    7814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.086
_cell_measurement_theta_min      2.398
_cell_volume                     2544.3(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.657429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.404
_refine_ls_abs_structure_details 'Flack (1983), 2726 Friedel pairs'
_refine_ls_abs_structure_Flack   0.017(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5939
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+1.2652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                5693
_reflns_number_total             5939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2220958
_cod_database_fobs_code          2220958