Tri-, hepta- and octa-nuclear Ag(i) complexes derived from 2-pyridyl-functionalized tris(amido)phosphate ligand.
Gupta, Arvind K.; Steiner, Alexander; Boomishankar, Ramamoorthy; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9753–9759; doi:10.1039/c2dt30241a

data_7019709
_publ_section_title
;
 Tri-, hepta- and octa-nuclear Ag(i) complexes derived from
 2-pyridyl-functionalized tris(amido)phosphate ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9753
_journal_page_last               9759
_journal_paper_doi               10.1039/c2dt30241a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C15 H15 N6 O P, C7H8'
_chemical_formula_sum            'C22 H23 N6 O P'
_chemical_formula_weight         418.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.373(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.975(3)
_cell_length_b                   17.625(2)
_cell_length_c                   29.216(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.22
_cell_volume                     8620.7(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'Omega and phi 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  0.1152
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            122944
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         15154
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+9.3248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                9343
_reflns_number_total             15154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30241a.txt
_cod_data_source_block           trial-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8620.7(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7019709