Rare, Hexatomic, Boat-Shaped, Cross-Linked Bis(iminodiphenylphosphorano)methanediide Pincer Carbon Bridged Photoluminescent Copper Clusters Capped with Methyl or Halide Bridges
Ma, Guibin; Ferguson, Michael J.; McDonald, Robert; Cavell, Ronald G.; Organometallics 29 (2010) 4251–; doi:10.1021/om1002478

data_4066006
_publ_section_title
;
 Rare, Hexatomic, Boat-Shaped, Cross-Linked
 Bis(iminodiphenylphosphorano)methanediide Pincer Carbon Bridged
 Photoluminescent Copper Clusters Capped with Methyl or Halide Bridges
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4251
_journal_paper_doi               10.1021/om1002478
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C62 H76 Cl2 Cu6 N4 P4 Si4, 1.75(C4 H10 O)'
_chemical_formula_sum            'C69 H93.5 Cl2 Cu6 N4 O1.75 P4 Si4'
_chemical_formula_weight         1695.36
_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                100.5122(4)
_cell_angle_beta                 98.6051(4)
_cell_angle_gamma                97.5673(4)
_cell_formula_units_Z            4
_cell_length_a                   14.4174(5)
_cell_length_b                   21.7660(7)
_cell_length_c                   25.8932(8)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.21
_cell_volume                     7792.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63501
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3494
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1657
_refine_ls_number_reflns         32339
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                23223
_reflns_number_total             32339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om1002478_si_002.cif
_cod_data_source_block           2
_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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4066006