Two novel structures based on an organic ligand with two different coordination modes
xiaobing, cui; xiao, lina; song, xiaojing; liwei, Fu; hu, yangyang; guo, haiyang; Jia, Mingjun; Zhang, Xiao; xu, jianing; Xu, Ji-Qing; RSC Adv.  (2015) –; doi:10.1039/C5RA05603A

data_7220527
_publ_section_title
;
 Two novel structures based on an organic ligand with two different
 coordination modes
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_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05603A
_journal_year                    2015
_chemical_formula_sum            'C40 H30 Ag6 N14 O41 Si W12'
_chemical_formula_weight         4244.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.58(3)
_cell_angle_beta                 85.60(3)
_cell_angle_gamma                87.20(3)
_cell_formula_units_Z            2
_cell_length_a                   12.376(3)
_cell_length_b                   15.058(3)
_cell_length_c                   18.787(4)
_cell_measurement_reflns_used    15269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6260
_cell_measurement_theta_min      3.1140
_cell_volume                     3481.1(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_publication_material  'Diamond 3.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.139
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    21.496
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.049
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.106
_refine_diff_density_min         -2.856
_refine_diff_density_rms         0.316
_refine_ls_extinction_coef       0.000143(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         15928
_refine_ls_number_restraints     936
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+210.1236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13913
_reflns_number_total             15928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra05603a2.cif
_cod_data_source_block           shelx
_cod_database_code               7220527
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.315
_exptl_absorpt_special_details
;
The Rint value before the absorption correction is 0.031, and the Rint value after 
the absorption correction is 0.029.
;
_shelx_res_checksum              33718
_shelx_hkl_checksum              21999