[3,6,9,12,23-Pentaazatetracyclo[22.4.0.0^2,6^.0^14,19^]octacosa-1(28),12,14,16,18,24,26-heptaene-21,22-dione(2‒)-κ^5^<i>N</i>^6^,<i>N</i>^9^,<i>N</i>^12^,<i>N</i>^20^,<i>N</i>^23^]copper(II)
Ya-Qiu Sun; Wen Dong; Guang-Ming Yang; Dai-Zheng Liao; Acta Crystallographica Section E 60 (2004) m848–m849; doi:10.1107/S1600536804011973

data_2203766
_publ_section_title
'[3,6,9,12,23-Pentaazatetracyclo[22.4.0.0^2,6^.0^14,19^]octacosa-1(28),12,14,16,18,24,26-heptaene-21,22-dione(2--)-\k^5^<i>N</i>^6^,<i>N</i>^9^,<i>N</i>^12^,<i>N</i>^20^,<i>N</i>^23^]copper(II)'
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m848
_journal_page_last               m849
_journal_paper_doi               10.1107/S1600536804011973
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C22 H24 N6 O2)]'
_chemical_formula_moiety         'C22 H24 Cu N6 O2'
_chemical_formula_sum            'C22 H24 Cu N6 O2'
_chemical_formula_weight         468.01
_chemical_name_systematic
;
[3,6,9,12,23-Pentaazatetracyclo[22.4.0.0^2,6^.0^14,19^]octacosa-
1(28),12,14,16,18,24,26-heptaene-21,22-dione(2-)-
\k^5^N^6^,N^9^,N^12^,N^20^,N^23^]copper(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                 112.949(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.178(7)
_cell_length_b                   11.587(6)
_cell_length_c                   14.516(7)
_cell_measurement_reflns_used    755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.50
_cell_volume                     2041.1(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker,1998)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11388
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.573
_refine_ls_extinction_coef       0.0131(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2632
_reflns_number_total             4174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6037.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2041.0(18)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203766
_cod_database_fobs_code          2203766