(Azido-κ<i>N</i>)[6-methoxy-2-(2-pyridylmethyliminomethyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>^1^]copper(II)
Sun, Xuan; Acta Crystallographica Section E 64 (2008) m33–m33; doi:10.1107/S1600536807046260

data_2217288
_publ_section_title
(Azido-\k<i>N</i>)[6-methoxy-2-(2-pyridylmethyliminomethyl)phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^1^]copper(II)
_journal_coeditor_code           SI2035
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m33
_journal_page_last               m33
_journal_paper_doi               10.1107/S1600536807046260
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C14 H13 N2 O2) (N3)]'
_chemical_formula_moiety         'C14 H13 Cu N5 O2'
_chemical_formula_sum            'C14 H13 Cu N5 O2'
_chemical_formula_weight         346.83
_chemical_name_systematic
;
(Azido-\k<i>N</i>)[6-methoxy-2-(2-pyridylmethyliminomethyl)phenolato-
\k^3^<i>N</i>,<i>N'</i>,<i>O</i>^1^]copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.130(2)
_cell_angle_beta                 81.155(2)
_cell_angle_gamma                76.289(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7197(2)
_cell_length_b                   10.2820(2)
_cell_length_c                   10.5549(5)
_cell_measurement_reflns_used    3207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.95
_cell_volume                     699.69(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11804
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny block'
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.066P)^2^+0.0216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2815
_reflns_number_total             3207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2217288
_cod_database_fobs_code          2217288