Di-μ-hydroxo-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] <i>trans</i>-bis(2-{[(<i>E</i>)-5-formyl-2-oxido-κ<i>O</i>-benzylidene]amino-κ<i>N</i>}ethanesulfonato(2‒))copper(II) hexahydrate
Jiang, Yi-Min; Zeng, Ju-Lan; Yu, Kai-Bei; Acta Crystallographica Section C 60 (2004) m543–m545; doi:10.1107/S0108270104021468

data_2014583
_publ_section_title
;Di-\m-hydroxo-bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 <i>trans</i>-bis(2-{[(<i>E</i>)-5-formyl-2-oxido-\k<i>O</i>-benzylidene]amino-\k<i>N</i>}ethanesulfonato(2--))copper(II)
 hexahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m543
_journal_page_last               m545
_journal_paper_doi               10.1107/S0108270104021468
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 (O H)2 (C12 H8 N2)2 (H2 O)2] [Cu (C10 H9 N O5 S)2] , 6H2 O'
_chemical_formula_moiety
'C24 H22 Cu2 N4 O4 2+ , C20 H18 Cu1 N2 O10 S2 2- , 6H2 O'
_chemical_formula_sum            'C44 H52 Cu3 N6 O20 S2'
_chemical_formula_weight         1239.66
_chemical_name_systematic
;
Di-\m-hydroxo-bis[aqua(1,10-phenanthroline-\k^2^N,N')copper(II)]
trans-bis(2-{[(E)-(5-formyl-2-
oxido-\kO-phenyl)methylidene]amino-\kN}ethanesulfonato(2-))copper(II)
hexahydrate
;
_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                98.02(2)
_cell_angle_beta                 93.61(3)
_cell_angle_gamma                99.63(2)
_cell_formula_units_Z            1
_cell_length_a                   9.370(2)
_cell_length_b                   9.793(2)
_cell_length_c                   13.860(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.72
_cell_measurement_theta_min      2.55
_cell_volume                     1236.8(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4950
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        2.08
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             637
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0517P)^2^+0.112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                3411
_reflns_number_total             4476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1454.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.

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.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014583
_cod_database_fobs_code          2014583