Tetrakis(acetonitrile)copper(I) hydrogen oxalate–oxalic acid–acetonitrile (1/0.5/0.5)
Royappa, A. Timothy; Stepherson, Jacob R.; Vu, Oliver D.; Royappa, Andrew D.; Stern, Charlotte L.; Müller, Peter; Acta Crystallographica Section E 69 (2013) m544–; doi:10.1107/S1600536813024914

data_2238652
_publ_section_title
;
 Tetrakis(acetonitrile)copper(I) hydrogen oxalate--oxalic
 acid--acetonitrile (1/0.5/0.5)
;
_journal_coeditor_code           LH5649
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m544
_journal_paper_doi               10.1107/S1600536813024914
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu (C2 H3 N)4] (C2 H O4), 0.5C2 H2 O4, 0.5C2 H3 N'
_chemical_formula_moiety
'C8 H12 Cu N4 +, C2 H O4 -, 0.5(C2 H2 O4), 0.5(C2 H3 N)'
_chemical_formula_sum            'C12 H15.5 Cu N4.5 O6'
_chemical_formula_weight         382.33
_chemical_melting_point          ?
_chemical_name_common
'Tetrakis(acetonitrile)copper(I) hydrogen oxalate'
_chemical_name_systematic
;
Tetrakis(acetonitrile)copper(I) hydrogen oxalate--oxalic
acid--acetonitrile (1/0.5/0.5)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5637(4)
_cell_length_b                   5.5670(2)
_cell_length_c                   32.0682(12)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.38
_cell_measurement_theta_min      2.76
_cell_volume                     1705.16(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'CHEMDRAW (Cambridgesoft, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8349
_diffrn_reflns_theta_full        66.49
_diffrn_reflns_theta_max         66.49
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+2.6242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                2745
_reflns_number_total             2928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5649.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238652