<i>mer</i>-Bis[2,6-bis(1-phenyliminoethyl)pyridine-<i>N</i>,<i>N</i>',<i>N</i>'']copper(II) Diperchlorate
Blake, A. J.; Lavery, A. J.; Schröder, M.; Acta Crystallographica Section C 52 (1996) 37–39; doi:10.1107/S0108270195009851

data_2004411
_publ_section_title
;<i>mer</i>-Bis[2,6-bis(1-phenyliminoethyl)pyridine-<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
 Diperchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              37
_journal_page_last               39
_journal_paper_doi               10.1107/S0108270195009851
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C21 H19 N3)2] (Cl1 O4)2'
_chemical_formula_moiety         'C42 H38 Cu N6 2+, 2(Cl O4-)'
_chemical_formula_sum            'C42 H38 Cl2 Cu N6 O8'
_chemical_formula_weight         889.22
_chemical_name_systematic
;
mer-Bis[2,6-bis(1-phenyliminoethylpyridine)-N,N',N"]copper(II) diperchlorate
;
_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                 94.151(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.960(13)
_cell_length_b                   13.809(13)
_cell_length_c                   14.503(8)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.5
_cell_measurement_theta_min      3.5
_cell_volume                     4187(5)
_computing_cell_refinement       'local programs'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Stadi-2 two-circle'
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.2126
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5714
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Bright green'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       Lath
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.894
_refine_ls_goodness_of_fit_obs   1.288
_refine_ls_hydrogen_treatment
'H atoms were included in calculated positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_restrained_S_obs      1.288
_refine_ls_R_factor_all          0.2190
_refine_ls_R_factor_obs          0.0943
_refine_ls_shift/esd_max         0.037
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.084P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2258
_refine_ls_wR_factor_obs         0.1710
_reflns_number_observed          1990
_reflns_number_total             5484
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1197.cif
_cod_data_source_block           cupdp
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004411
_cod_database_fobs_code          2004411