1,4-Diazoniabicyclo[2.2.2]octane aquabis(oxalato-κ^2^<i>O</i>,<i>O</i>')copper(II) dihydrate
Keene, Tony D.; Hursthouse, Michael B.; Price, Daniel J.; Acta Crystallographica Section E 60 (2004) m378–m380; doi:10.1107/S1600536804005033

data_2203438
_publ_section_title
;
 1,4-Diazoniabicyclo[2.2.2]octane
 aquabis(oxalato-\k^2^<i>O</i>,<i>O</i>')copper(II) dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m378
_journal_page_last               m380
_journal_paper_doi               10.1107/S1600536804005033
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C6 H14 N2) [Cu (C2 O4)2 (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C6 H14 N2 2+ , C4 H2 Cu O9 2- , 2H2 O'
_chemical_formula_sum            'C10 H20 Cu N2 O11'
_chemical_formula_weight         407.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                62.150(4)
_cell_angle_beta                 81.987(4)
_cell_angle_gamma                87.868(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3847(7)
_cell_length_b                   9.4884(6)
_cell_length_c                   9.6936(5)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     755.36(9)
_computing_cell_refinement       'DENZO and COLLECT (Nonius, 1998)'
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) in WINGX'
_computing_structure_solution
'SIR92 (Altomare et al., 1993) in WinGX (Farrugia, 1999)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD areadetector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7866
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.51
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_gt           0.04
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.8532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3018
_reflns_number_total             3465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' 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_formula_sum        'C10 H20 Cu1 N2 O11'
_cod_database_code               2203438
_cod_database_fobs_code          2203438