Bis(di-2-pyridylmethanediol-κ^3^<i>N</i>,<i>O</i>,<i>N</i>')copper(II) <small>DL</small>-tartrate
Zhao, Jun; Li, Dong-Sheng; Dong, Wen-Wen; Wang, Dan-Jun; Guo, Li; Acta Crystallographica Section E 64 (2008) m1488–m1489; doi:10.1107/S1600536808034983

data_2220243
_publ_section_title
;
 Bis(di-2-pyridylmethanediol-\k^3^<i>N</i>,<i>O</i>,<i>N</i>')copper(II)
 <small>DL</small>-tartrate
;
_journal_coeditor_code           HY2156
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1488
_journal_page_last               m1489
_journal_paper_doi               10.1107/S1600536808034983
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C11 H10 N2 O2)2] C4 H4 O6'
_chemical_formula_moiety         'C22 H20 Cu N4 O4 2+, C4 H4 O6 2-'
_chemical_formula_sum            'C26 H24 Cu N4 O10'
_chemical_formula_weight         616.03
_chemical_name_systematic
;
Bis(di-2-pyridylmethanediol-\k^3^<i>N</i>,<i>O</i>,<i>N</i>')copper(II)
tartrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.9730(10)
_cell_angle_beta                 90.4310(10)
_cell_angle_gamma                110.5840(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7893(8)
_cell_length_b                   8.1068(8)
_cell_length_c                   11.3136(12)
_cell_measurement_reflns_used    1352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.81
_cell_volume                     638.65(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3231
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             317
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0346P)^2^+0.5737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                1978
_reflns_number_total             2235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2156.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:

'_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_database_code               2220243
_cod_database_fobs_code          2220243