Dichloro[2,3,5,6-tetra(2-pyridyl)pyrazine]copper(II), [CuCl~2~(C~24~H~16~N~6~)]
Kožíšek, Jozef; Jaromír Marek; Zuzana Baloghová; Dušan Valigura; Acta Crystallographica Section C 53 (1997) 1813–1815; doi:10.1107/S0108270197011396

data_2006860
_publ_section_title
;
 Dichloro[2,3,5,6-tetra(2-pyridyl)pyrazine]copper(II),
 [CuCl~2~(C~24~H~16~N~6~)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1813
_journal_page_last               1815
_journal_paper_doi               10.1107/S0108270197011396
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu Cl2 (C24 H16 N6)]'
_chemical_formula_moiety         'C24 H16 Cl2 Cu N6'
_chemical_formula_sum            'C24 H16 Cl2 Cu N6'
_chemical_formula_weight         522.87
_chemical_name_systematic
;
Dichloro-tetrakis{(2-pyridyl)pyrazine}copper(II) complex,
C~24~H~16~N~6~Cl~2~Cu
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.021(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5643(11)
_cell_length_b                   7.1338(11)
_cell_length_c                   21.231(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      6.6
_cell_volume                     2130.5(4)
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \q/2\q
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3720
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            deep-green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.0041(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+(0.049P)^2^+1.3329P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.093
_refine_ls_wR_factor_obs         .090
_reflns_number_observed          3088
_reflns_number_total             3569
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1342.cif
_cod_data_source_block           dusn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[s^2^(Fo^2^)+(0.049P)^2^+1.3329P] 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^)+(0.049P)^2^+1.3329P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006860