Ni-Cu tetracarbide carbonyls with vacant Ni(CO) fragments as borderline compounds between molecular and quasi-molecular clusters.
Bernardi, Alessandro; Ciabatti, Iacopo; Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano; Dalton transactions (Cambridge, England : 2003) 42 (2013) 407–421; doi:10.1039/c2dt31719b

data_7020697
_publ_section_title
;
 Ni-Cu tetracarbide carbonyls with vacant Ni(CO) fragments as borderline
 compounds between molecular and quasi-molecular clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              407
_journal_page_last               421
_journal_paper_doi               10.1039/c2dt31719b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C63.56 H57.11 Cu2 N4 Ni29.33 O37.39'
_chemical_formula_weight         3324.25
_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                76.004(2)
_cell_angle_beta                 86.889(2)
_cell_angle_gamma                78.607(2)
_cell_formula_units_Z            2
_cell_length_a                   14.527(3)
_cell_length_b                   14.905(3)
_cell_length_c                   23.375(4)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.534
_cell_measurement_theta_min      2.210
_cell_volume                     4814.1(16)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEPIII (johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45550
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    6.084
_exptl_absorpt_correction_T_max  0.5542
_exptl_absorpt_correction_T_min  0.4072
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Data were corrected for Lorentz polarization and absorption
effects (empirical absorption correction SADABS).
R(int) = 0.1469 (selected reflections only, before parameter refinement)
R(int) = 0.0464 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3290
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.905
_refine_diff_density_min         -2.231
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         16965
_refine_ls_number_restraints     2338
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1896P)^2^+4.4851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.3060
_reflns_number_gt                9620
_reflns_number_total             16965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31719b.txt
_cod_data_source_block           ni29cutma2_p-1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4814.2(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020697