Novel electrochemi-/photo-luminescence of Ag3Cu5 heterometallic alkynyl clusters.
Jiang, Yi; Guo, Wen-Jing; Kong, De-Xian; Wang, Yong-Tao; Wang, Jin-Yun; Wei, Qiao-Hua; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3941–3944; doi:10.1039/c4dt03369h

data_7033454
_publ_section_title
;
 Novel electrochemi-/photo-luminescence of Ag3Cu5 heterometallic alkynyl
 clusters.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3941
_journal_page_last               3944
_journal_paper_doi               10.1039/c4dt03369h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'2(C135 H101 Ag3 Cu5 N3 P6), 4(Cl O4), 5(C H Cl3), 2(H2O)'
_chemical_formula_sum            'C275 H211 Ag6 Cl19 Cu10 N6 O18 P12'
_chemical_formula_weight         6215.31
_chemical_name_systematic
; 
 ? 
;
_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_block_doi                 10.5517/cc13fm7d
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.820(4)
_cell_length_b                   27.340(6)
_cell_length_c                   25.240(5)
_cell_measurement_reflns_used    13332
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      1.10
_cell_volume                     12892(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Mar CCD'
_computing_data_reduction        HKL2000
_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      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24777
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.7635
_exptl_absorpt_correction_T_min  0.7119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6244
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         13332
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0811
_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^)+(0.1000P)^2^+77.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                8779
_reflns_number_total             13332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03369h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033454--7033455.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7033454