Copper(II) Azide Complexes of Aliphatic and Aromatic Amine Based Tridentate Ligands: Novel Structure, Spectroscopy, and Magnetic Properties
P. Manikandan; R. Muthukumaran; K. R. Justin Thomas; B. Varghese; G. V. R. Chandramouli; P. T. Manoharan; Inorganic Chemistry 40 (2001) 2378–2389; doi:10.1021/ic0009223

data_4319590
_publ_section_title
;
 Copper(II) Azide Complexes of Aliphatic and Aromatic Amine Based
 Tridentate Ligands: Novel Structure, Spectroscopy, and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2378
_journal_page_last               2389
_journal_paper_doi               10.1021/ic0009223
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C13 H13 Cl Cu N8 O4'
_chemical_formula_weight         444.30
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.797(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7155(6)
_cell_length_b                   13.459(2)
_cell_length_c                   16.671(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     1700.5(4)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        MolEn
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \t-2\t
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3224
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.258
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_obs          0.0445
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+2.8206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1276
_refine_ls_wR_factor_obs         0.1064
_reflns_number_observed          2261
_reflns_number_total             2989
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0009223_3.cif
_cod_data_source_block           '[CuL'(ClO4)]n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+2.8206P] 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^)+(0.0573P)^2^+2.8206P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1700.6(4)
_cod_original_sg_symbol_H-M      'P 21/n  [No. 14]'
_cod_database_code               4319590