Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands
Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak; Acta Crystallographica Section B 64 (2008) 318–329; doi:10.1107/S0108768108004151

data_2104120
_publ_section_title
;
 Five-coordinate copper(II) complexes: crystal structures,
 spectroscopic properties and new extended structural pathways of
 [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and
 bipy; <i>X</i> = pseudohalide ligands
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              318
_journal_page_last               329
_journal_paper_doi               10.1107/S0108768108004151
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'C20 H18 Cl Cu N9 O4'
_chemical_formula_weight         547.42
_chemical_name_systematic
;
azidobis(di-2-pyridylamine)copper(II) perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 118.1471(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4360(5)
_cell_length_b                   8.3880(3)
_cell_length_c                   22.5750(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.64
_cell_volume                     2243.35(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19249
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   'Semi-emperical SADABS'
_exptl_crystal_colour            Blue-green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+1.3100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                3248
_reflns_number_total             4240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5008.cif
_cod_data_source_block           4
_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      P21/c
_cod_database_code               2104120