Luminescent AgI-CuI Heterometallic Hexa-, Octa-, and Hexadecanuclear Alkynyl Complexes
Qiao-Hua Wei; Gang-Qiang Yin; Li-Yi Zhang; Lin-Xi Shi; Zong-Wan Mao; Zhong-Ning Chen; Inorganic Chemistry 43 (2004) 3484–3491; doi:10.1021/ic0499244

data_4311078
_publ_contact_author
;
Zhong-Ning Chen
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences, Fuzhou, Fujian 350002, China.
;
_publ_contact_author_email       '  czn@ms.fjirsm.ac.cn '
_publ_section_title
;
 Luminescent AgI-CuI Heterometallic Hexa-, Octa-, and Hexadecanuclear
 Alkynyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3484
_journal_page_last               3491
_journal_paper_doi               10.1021/ic0499244
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C140 H126 Ag4 Cl2 Cu2 N7 O9.5 P8'
_chemical_formula_weight         2935.70
_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                103.52
_cell_angle_beta                 90.2870(10)
_cell_angle_gamma                91.40
_cell_formula_units_Z            2
_cell_length_a                   15.4263(3)
_cell_length_b                   17.2100(3)
_cell_length_c                   26.7899(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      .78
_cell_volume                     6912.8(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33315
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         0.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2982
_exptl_crystal_size_max          .76
_exptl_crystal_size_mid          .72
_exptl_crystal_size_min          .52
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1562
_refine_ls_number_reflns         21637
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+35.4546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                16427
_reflns_number_total             21637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499244si20040118_090610_2.cif
_cod_data_source_block           2(Compound2)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C140 H126 Ag4 Cl2 Cu2 N7 O9.50 P8'
_cod_database_code               4311078