[Co(phen3)]2[Cu11I15]: a mixed-metal iodocuprate containing the novel [Cu10I15]5− and [Cu12I15]3− clusters
Tershansy, Meredith A.; Goforth, Andrea M.; Ellsworth, Joseph M.; Smith, Mark D.; zur Loye, Hans-Conrad; CrystEngComm 10 (2008) 833–; doi:10.1039/b716031c

data_7201800
_publ_section_title
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 [Co(phen3)]2[Cu11I15]: a mixed-metal iodocuprate containing the novel
 [Cu10I15]5&#x2212; and [Cu12I15]3&#x2212; clusters
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_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              833
_journal_paper_doi               10.1039/b716031c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         '2(C36 H24 Co N6), Cu11 I15'
_chemical_formula_sum            'C72 H48 Co2 Cu11 I15 N12'
_chemical_formula_weight         3801.52
_chemical_name_systematic
;
?
;
_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                76.216(1)
_cell_angle_beta                 71.198(1)
_cell_angle_gamma                81.153(1)
_cell_formula_units_Z            1
_cell_length_a                   11.6555(4)
_cell_length_b                   14.5125(5)
_cell_length_c                   14.5394(5)
_cell_measurement_reflns_used    6068
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      28.162
_cell_measurement_theta_min      2.255
_cell_volume                     2253.12(14)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31554
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    8.080
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.802
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         11199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+4.0755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                9666
_reflns_number_total             11199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716031c.txt
_cod_data_source_block           mat157ds
_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 
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_cod_original_cell_volume        2253.12(13)
_cod_database_code               7201800