Bis[bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I)] μ~6~-oxido-dodecakis-μ~2~-oxido-hexaoxidohexatungsten(VI)
Li, Zhen-Fang; Zhang, Bi-Song; Wu, Chang-Sheng; Acta Crystallographica Section E 65 (2009) m741–m742; doi:10.1107/S1600536809020170

data_2222365
_publ_section_title
;
 Bis[bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]
 \m~6~-oxido-dodecakis-\m~2~-oxido-hexaoxidohexatungsten(VI)
;
_journal_coeditor_code           HY2197
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m741
_journal_page_last               m742
_journal_paper_doi               10.1107/S1600536809020170
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C12 H8 N2)2]2 [W6 O19]'
_chemical_formula_moiety         '2(C24 H16 Cu1 N4 +), W6 O19 2-'
_chemical_formula_sum            'C48 H32 Cu2 N8 O19 W6'
_chemical_formula_weight         2255.00
_chemical_name_systematic
;
Bis[bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]
\m~6~-oxido-dodecakis-\m~2~-oxido-hexaoxidohexatungsten(VI)
;
_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           SHELXL-97
_cell_angle_alpha                108.603(3)
_cell_angle_beta                 102.151(3)
_cell_angle_gamma                100.694(3)
_cell_formula_units_Z            1
_cell_length_a                   10.364(2)
_cell_length_b                   11.772(2)
_cell_length_c                   11.899(2)
_cell_measurement_reflns_used    226
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.90
_cell_volume                     1294.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7111
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    14.166
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.722
_refine_diff_density_min         -4.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0592
_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^)+(0.1032P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                3737
_reflns_number_total             4932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2197.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 
;
_cod_original_cell_volume        1294.0(4)
_cod_database_code               2222365
_cod_database_fobs_code          2222365