A trinuclear copper(II) complex: triaquachlorotriperchloratobis[μ~2~-3-(2-pyridylmethylamino)butyrato]tricopper(II) dihydrate
Choi, Ki-Young; Lee, Kyu-Chul; Lee, Han-Hyoung; Ko, Jaejung; Han, Won-Sik; Acta Crystallographica Section E 62 (2006) m690–m692; doi:10.1107/S160053680600701X

data_2208702
_publ_section_title
;A trinuclear copper(II) complex:
 triaquachlorotriperchloratobis[\m~2~-3-(2-pyridylmethylamino)butyrato]tricopper(II)
 dihydrate
;
_journal_coeditor_code           SG2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m690
_journal_page_last               m692
_journal_paper_doi               10.1107/S160053680600701X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu3 (C10 H13 N2 O2)2 Cl (Cl O4)3 (H2 O)3] , 2H2 O'
_chemical_formula_moiety         'C20 H32 Cl4 Cu3 N4 O19 , 2H2O'
_chemical_formula_sum            'C20 H36 Cl4 Cu3 N4 O21'
_chemical_formula_weight         1000.95
_chemical_name_systematic
;
triaquachlorotriperchloratobis[\m~2~-3-
(2-pyridylmethylamino)butyrato]tricopper(II) dihydrate
;
_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           SHELXL97
_cell_angle_alpha                82.3830(10)
_cell_angle_beta                 82.7790(10)
_cell_angle_gamma                82.8240(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2569(7)
_cell_length_b                   12.6338(9)
_cell_length_c                   15.3446(11)
_cell_measurement_reflns_used    6978
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      27.892
_cell_measurement_theta_min      2.240
_cell_volume                     1753.9(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23452
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_T_max  0.8251
_exptl_absorpt_correction_T_min  0.5043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0429P)^2^+2.5286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                6333
_reflns_number_total             8694
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2007.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208702