Aqua(4,4'-dicarbomethoxy-2,2'-bipyridine-<i>N</i>,<i>N</i>')(3,6-dichloro-4,5-dihydroxy-1,2-benzoquinonato-<i>O</i>^4^,<i>O</i>^5^)copper(II) Acetonitrile Hemisolvate
Zheng, Li-Min; Schmalle, Helmut W.; Ferlay, Sylvie; Decurtins, Silvio; Acta Crystallographica Section C 54 (1998) 1578–1580; doi:10.1107/S0108270198006507

data_2007865
_publ_section_title
;Aqua(4,4'-dicarbomethoxy-2,2'-bipyridine-<i>N</i>,<i>N</i>')(3,6-dichloro-4,5-dihydroxy-1,2-benzoquinonato-<i>O</i>^4^,<i>O</i>^5^)copper(II)
 Acetonitrile Hemisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1578
_journal_page_last               1580
_journal_paper_doi               10.1107/S0108270198006507
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Cu (C6 Cl2 O4 )(C14 H12 N2 O4)(H2 O).0.5(C2 H3 N )'
_chemical_formula_moiety         'C20 H14 Cl2 Cu N2 O9 , 0.5(C2 H3 N)'
_chemical_formula_sum            'C21 H15.5 Cl2 Cu N2.5 O9'
_chemical_formula_weight         581.30
_chemical_name_systematic
;
     Aqua(4,4'-dicarbomethoxy-2,2'-bipyridine-N,N')(3,6-dichloro-2,5-
     dihydroxy-1,4-benzoquinato-O,O')copper(II)-Acetonitrile Solvate
;
_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           SHELXL-97
_cell_angle_alpha                65.94(2)
_cell_angle_beta                 78.75(2)
_cell_angle_gamma                83.80(3)
_cell_formula_units_Z            2
_cell_length_a                   9.331(4)
_cell_length_b                   10.678(3)
_cell_length_c                   12.884(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      5.9
_cell_volume                     1149.1(7)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius 1989) '
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scan'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6936
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   'numerical (Coppens et al., 1965)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1666
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.1681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1449
_reflns_number_observed          3578
_reflns_number_total             6661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1187.cif
_cod_data_source_block           lim4rev
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.1681P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.1681P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1149.1(6)
_cod_original_formula_sum        'C21 H15.50 Cl2 Cu N2.50 O9'
_cod_database_code               2007865