Luminescent high nuclearity Cu(i)-alkynyl clusters, [Cu16(hfac)8(3,3-dimethyl-1-butynyl)8] and [Cu20(hfac)8(3-phenyl-1-propynyl)12]
Baxter, Christopher W.; Higgs, Timothy C.; Jones, Anita C.; Parsons, Simon; Bailey, Philip J.; Tasker, Peter A.; Journal of the Chemical Society, Dalton Transactions  (2002) 4395–; doi:10.1039/b207106c

data_7012050
_publ_section_title
;
 Luminescent high nuclearity Cu(i)-alkynyl clusters,
 [Cu16(hfac)8(3,3-dimethyl-1-butynyl)8] and
 [Cu20(hfac)8(3-phenyl-1-propynyl)12]
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4395
_journal_paper_doi               10.1039/b207106c
_journal_year                    2002
_chemical_formula_moiety         C9
_chemical_formula_sum            'C9 H7 Cu F6 O3'
_chemical_formula_weight         340.69
_chemical_name_common            '[Cu(hfac)(HCCCH2OCH3)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.627(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.276(9)
_cell_length_b                   4.635(3)
_cell_length_c                   16.522(9)
_cell_measurement_reflns_used    3622
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.5
_cell_volume                     1228.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6898
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Colourless
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0082(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2011
_reflns_number_total             2872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207106c.txt
_cod_data_source_block           cucb56
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        1228.9(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012050