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_4311080
_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            'C126 H98.5 Ag6 Cl2 Cu2 N7.5 O22 P6'
_chemical_formula_weight         3100.64
_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                84.1850(10)
_cell_angle_beta                 89.4960(10)
_cell_angle_gamma                69.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   15.6499(4)
_cell_length_b                   17.0264(4)
_cell_length_c                   27.1874(8)
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      .75
_cell_volume                     6768.0(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28482
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .3680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3094
_exptl_crystal_size_max          .82
_exptl_crystal_size_mid          .52
_exptl_crystal_size_min          .32
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1484
_refine_ls_number_reflns         17693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0893
_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^)+(0.0849P)^2^+95.5210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2705
_reflns_number_gt                11872
_reflns_number_total             17693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499244si20040118_090610_5.cif
_cod_data_source_block           5(Compound6)
_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        'C126 H98.50 Ag6 Cl2 Cu2 N7.50 O22 P6'
_cod_database_code               4311080