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_4311081
_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            'C213.5 H120 Ag6 Cl2 Cu2 N0 O17 P6'
_chemical_formula_weight         3988.11
_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                93.457(6)
_cell_angle_beta                 91.477(4)
_cell_angle_gamma                109.051(6)
_cell_formula_units_Z            2
_cell_length_a                   15.440(7)
_cell_length_b                   17.120(8)
_cell_length_c                   26.736(12)
_cell_measurement_temperature    293(2)
_cell_volume                     6660(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54225
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4002
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         32332
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                23642
_reflns_number_total             32332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499244si20040118_090610_6.cif
_cod_data_source_block           6(Compound7)
_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        'C213.50 H120 Ag6 Cl2 Cu2 N0 O17 P6'
_cod_database_code               4311081