[Cu~2~{1,4-bis[(3-methyl-2-pyridyl)amino]phthalazine –H}(N~3~)~3~] at 40K
Goeta, Andres E.; Thompson, Laurence K.; Sheppard, Christopher L.; Tandon, Santokh S.; Lehmann, Christian W.; Cosier, John; Webster, Craig; Howard, Judith A.K.; Acta Crystallographica Section C 55 (1999) 1243–1246; doi:10.1107/S0108270199005648

data_2008752
_publ_section_title
;
 [Cu~2~{1,4-bis[(3-methyl-2-pyridyl)amino]phthalazine --H}(N~3~)~3~] at
 40K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1243
_journal_page_last               1246
_journal_paper_doi               10.1107/S0108270199005648
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C20 H17 N6) (N3)3]'
_chemical_formula_sum            'C20 H17 Cu2 N15'
_chemical_formula_weight         594.57
_chemical_name_systematic
;
\m-azido-[\m-4-(3-methyl-2-pyridylamino)-1-(3-methyl-2-pyridylimino)-
1,2-dihydrophthalazin-2-yl]bis[azidocopper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.266(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.904(2)
_cell_length_b                   14.657(3)
_cell_length_c                   17.190(3)
_cell_measurement_reflns_used    362
_cell_measurement_temperature    40(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      13.62
_cell_volume                     2241.6(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        'SAINT (Siemens, 1996b)'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      30(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10681
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'using SADABS (Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_obs          0.028
_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^)+(0.0251P)^2^+1.5415P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.069
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          3363
_reflns_number_total             3983
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1313.cif
_cod_data_source_block           40k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0251P)^2^+1.5415P] 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^)+(0.0251P)^2^+1.5415P] 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/c'
_cod_database_code               2008752
_cod_database_fobs_code          2008752