Bis[μ~3~-<i>cis</i>-<i>N</i>-(2-aminopropyl)-<i>N</i>'-(2-carboxylatophenyl)oxamidato(3–)]bis(2,2'-bipyridine)dichloridotetracopper(II) dihydrate
Gu, Yuan-Yuan; Li, Yan-Tuan; Wu, Zhi-Yong; Sun, Wei; Jiang, Man; Acta Crystallographica Section C 65 (2009) m115–m117; doi:10.1107/S0108270109002571

data_2017019
_publ_section_title
;Bis[\m~3~-<i>cis</i>-<i>N</i>-(2-aminopropyl)-<i>N</i>'-(2-carboxylatophenyl)oxamidato(3--)]bis(2,2'-bipyridine)dichloridotetracopper(II)
 dihydrate
;
_journal_coeditor_code           SK3285
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m115
_journal_page_last               m117
_journal_paper_doi               10.1107/S0108270109002571
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu4 (C12 H12 N3 O4)2 Cl2 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C44 H40 Cl2 Cu4 N10 O8, 2(H2 O)'
_chemical_formula_sum            'C44 H44 Cl2 Cu4 N10 O10'
_chemical_formula_weight         1197.95
_chemical_name_systematic
;
bis[\m~3~-<i>cis</i>-<i>N</i>-(2-aminopropyl)-<i>N</i>'-(2-
carboxylatophenyl)oxamidato(3-)]-1:2:4\k^7^<i>N</i>,<i>N</i>',<i>N</i>'',
<i>O</i>:<i>O</i>',<i>O</i>":<i>O</i>''';2:4:3\k^7^<i>O</i>''':<i>O</i>',
<i>O</i>":<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>-bis(2,2'-bipyridine)-
2\k^2^<i>N</i>,<i>N</i>';4\k^2^<i>N</i>,<i>N</i>'-dichlorido-1\kCl,3\kCl-
tetracopper(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
_cell_angle_alpha                67.0720(10)
_cell_angle_beta                 69.8420(10)
_cell_angle_gamma                72.6880(10)
_cell_formula_units_Z            1
_cell_length_a                   10.96220(10)
_cell_length_b                   11.1330(2)
_cell_length_c                   11.2876(2)
_cell_measurement_reflns_used    7568
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.4
_cell_volume                     1169.57(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'XP (Siemens, 1994) and CAMERON (Watkin <i>et al.</i>,  1993)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16602
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008b)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.779
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0413P)^2^+1.5166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                4353
_reflns_number_total             5441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3285.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.

'_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.

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.

'_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2017019
_cod_database_fobs_code          2017019