A novel luminescent copper(i) complex containing an acetylenediide-bridged, butterfly-shaped tetranuclear core
Song, Hai-Bin; Wang, Quan-Ming; Mak, Thomas C. W.; Zhang, Zheng-Zhi; Chemical Communications  (2001) 1658–; doi:10.1039/b102717b

data_7115035
_publ_section_title
;
 A novel luminescent copper(i) complex containing an
 acetylenediide-bridged, butterfly-shaped tetranuclear core
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1658
_journal_paper_doi               10.1039/b102717b
_journal_year                    2001
_chemical_formula_sum            'C85 H70 Cl8 Cu4 N12 O8 P4'
_chemical_formula_weight         2049.17
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.785(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.343(9)
_cell_length_b                   17.303(8)
_cell_length_c                   26.256(12)
_cell_measurement_temperature    293(2)
_cell_volume                     9607(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.656986
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                4107
_reflns_number_total             8484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102717b.txt
_cod_data_source_block           cu4c2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115035