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_7220528
_publ_section_title
;
 Two novel structures based on an organic ligand with two different
 coordination modes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05603A
_journal_year                    2015
_chemical_formula_sum            'C40 H31 Ag2 N14 O40 P W12'
_chemical_formula_weight         3800.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-07 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.152(3)
_cell_length_b                   13.751(3)
_cell_length_c                   16.745(3)
_cell_measurement_reflns_used    6699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.119
_cell_measurement_theta_min      2.246
_cell_volume                     3251.4(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.983
_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  0.0236
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.747
_diffrn_reflns_theta_min         1.825
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.848
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.088
_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    3.882
_exptl_crystal_description       block
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.492
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     538
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+57.8120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5547
_reflns_number_total             6116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra05603a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3251.4(11)
_cod_database_code               7220528
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.408
_exptl_absorpt_special_details
;
The Rint value before the absorption correction is 0.0271, and the Rint value after 
the absorption correction is 0.0236.
;
_shelx_res_checksum              17492
_shelx_hkl_checksum              38900