Crystal structure of bis(μ~2~-malato)-bis(pyrazino(2,3-f)-quinoxaline)- dicopper(II), Cu~2~(C~4~H~4~O~5~)~2~(C~10~H~6~N~4~)~2~
Li, D.-S.; Li, J.; Fu, F.; Ren, Y.-X.; Qi, G.-C.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 127–128; doi:

data_8102099
_publ_section_title
;
Crystal structure of bis(\m~2~-malato)-bis(pyrazino(2,3-f)-quinoxaline)-
dicopper(II), Cu~2~(C~4~H~4~O~5~)~2~(C~10~H~6~N~4~)~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              127
_journal_page_last               128
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     Cu2(C4H4O5)2(C10H6N4)2
_chemical_formula_sum            'C28 H20 Cu2 N8 O10'
_chemical_formula_weight         755.60
_chemical_name_systematic
;
bis(\m~2~-malato)-bis(pyrazino(2,3-f)quinoxaline)-dicopper(II)
;
_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                 108.744(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.887(2)
_cell_length_b                   9.4216(19)
_cell_length_c                   13.535(2)
_cell_measurement_reflns_used    403
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.75
_cell_measurement_theta_min      2.68
_cell_volume                     1435.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0897
_diffrn_reflns_av_sigmaI/netI    0.1180
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1361
_reflns_number_total             2497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1977.cff
_cod_data_source_block           xb0459m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        1435.5(5)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102099