[<i>N</i>-(2-Oxidophenyl)salicylaldiminato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>'](2,2':6',2''-terpyridine-κ^3^<i>N</i>)copper(II)
D. Scott Bohle; Daniel Stasko; Acta Crystallographica Section E 58 (2002) m340–m341; doi:10.1107/S1600536802010188

data_2201325
_publ_section_title
'[<i>N</i>-(2-Oxidophenyl)salicylaldiminato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>'](2,2':6',2''-terpyridine-\k^3^<i>N</i>)copper(II)'
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m340
_journal_page_last               m341
_journal_paper_doi               10.1107/S1600536802010188
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C13 H9 N O2) (C15 H11 N3)]'
_chemical_formula_moiety         'C28 H20 Cu N4 O2'
_chemical_formula_sum            'C28 H20 Cu N4 O2'
_chemical_formula_weight         508.02
_chemical_name_common            'Terpy Copper(II) Salicylaldimine'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.132(3)
_cell_length_b                   13.918(3)
_cell_length_c                   9.793(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     2276.4(8)
_computing_cell_refinement       XSCANS/P4
_computing_data_collection       'XSCANS/P4 (Siemens, 1994)'
_computing_data_reduction        XSCANS/P4
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2417
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XSCANS/P4; Siemens, 1994)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0421P)^2^+0.7221P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                1395
_reflns_number_total             1997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6181.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        2276.5(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201325
_cod_database_fobs_code          2201325