(Azido-κ<i>N</i>)bis(di-2-pyridylamine)copper(II) hexafluorophosphate and (azido-κ<i>N</i>)bis(di-2-pyridylamine)copper(II) chloride tetrahydrate
Youngme, Sujittra; Phatchimkun, Jaturong; Pakawatchai, Chaveng; Prabpai, Samran; Kongsaeree, Palangpon; Acta Crystallographica Section C 63 (2007) m45–m47; doi:10.1107/S0108270106052693

data_2015814
_publ_section_title
;
 (Azido-\k<i>N</i>)bis(di-2-pyridylamine)copper(II) hexafluorophosphate
 and (azido-\k<i>N</i>)bis(di-2-pyridylamine)copper(II) chloride
 tetrahydrate
;
_journal_coeditor_code           SF3027
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m45
_journal_page_last               m47
_journal_paper_doi               10.1107/S0108270106052693
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N3) (C10 H11 N3)2] Cl , 4H2 O'
_chemical_formula_moiety         'C20 H18 Cu N9 + , Cl - , 4H2 O'
_chemical_formula_sum            'C20 H26 Cl Cu N9 O4'
_chemical_formula_weight         555.49
_chemical_name_systematic
;
(azido-\kN)bis(di-2-pyridylamine)copper(II) chloride tetrahydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0560(2)
_cell_length_b                   27.8360(13)
_cell_length_c                   12.8780(6)
_cell_measurement_reflns_used    12357
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      1.46
_cell_volume                     2498.18(18)
_computing_cell_refinement       MACH3
_computing_data_collection       'MACH3 (Enraf--Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000b)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       psi-scan
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12357
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.2714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                4900
_reflns_number_total             6685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3027.cif
_cod_data_source_block           II
_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               2015814
_cod_database_fobs_code          2015814