Nanostructures of tetranuclear copper(i) complexes with short Cu(i)⋯Cu(i) contacts: crystallization-induced emission enhancement
Chen, Yong; Li, Jun-Li; Tong, Glenna So Ming; Lu, Wei; Fu, Wen-Fu; Lai, Siu-Wai; Che, Chi-Ming; Chemical Science 2 (2011) 1509–; doi:10.1039/c0sc00597e

data_1515584
_publ_section_title
;
 Nanostructures of tetranuclear copper(i) complexes with short
 Cu(i)&#x22EF;Cu(i) contacts: crystallization-induced emission enhancement
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              1509
_journal_paper_doi               10.1039/c0sc00597e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C92 H84 B2 Cl4 Cu4 F8 N10 P4'
_chemical_formula_weight         2023.15
_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                 103.246(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.238(2)
_cell_length_b                   18.531(3)
_cell_length_c                   20.929(3)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.515
_cell_measurement_theta_min      2.282
_cell_volume                     4620.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23854
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_correction_T_min  0.7927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0644P)^2^+5.1734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                4991
_reflns_number_total             8143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00597e.txt
_cod_data_source_block           061008c_Complex2
_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_cell_volume        4620.2(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1515584