Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II)
Ji-Lin Lu; Da-Shun Zhang; Lin Li; Bei-Ping Liu; Acta Crystallographica Section E 62 (2006) m3321–m3322; doi:10.1107/S1600536806047180

data_2211558
_publ_section_title
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 Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II)
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_journal_coeditor_code           OB2094
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3321
_journal_page_last               m3322
_journal_paper_doi               10.1107/S1600536806047180
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C2 H8 N)2 [Cu (C7 H3 N O4)2]'
_chemical_formula_moiety         '2C2 H8 N + , C14 H6 Cu N2 O8 2-'
_chemical_formula_sum            'C18 H22 Cu N4 O8'
_chemical_formula_weight         485.94
_chemical_name_systematic
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Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II)
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.232(4)
_cell_angle_beta                 92.484(4)
_cell_angle_gamma                108.439(4)
_cell_formula_units_Z            1
_cell_length_a                   5.2516(13)
_cell_length_b                   8.216(2)
_cell_length_c                   12.290(3)
_cell_measurement_reflns_used    1119
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.81
_cell_volume                     485.8(2)
_computing_cell_refinement       'SAINT (Bruker,1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX2 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2504
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.655247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             251
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0491P)^2^+0.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                1450
_reflns_number_total             1715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2094.cif
_cod_data_source_block           I
_cod_depositor_comments
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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:

'_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 
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_cod_database_code               2211558
_cod_database_fobs_code          2211558