Non-interpenetrating honeycomb-like 2D [6,3] network built by a novel trigonal metalloligand
Youm, Kyoung-Tae; Huh, Seong; Park, Young Jun; Park, Sangwoo; Choi, Moon-Gun; Jun, Moo-Jin; Chemical Communications  (2004) 2384–2385; doi:10.1039/b409596k

data_7111435
_publ_section_title
;
 Non-interpenetrating honeycomb-like 2D [6,3] network built by a novel
 trigonal metalloligand
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2384
_journal_page_last               2385
_journal_paper_doi               10.1039/b409596k
_journal_year                    2004
_chemical_formula_sum            'C49.5 H49 Ag B N9 O0.5 P'
_chemical_formula_weight         927.63
_chemical_name_common
;
((L)(triphenylphosphine)Silver)(0.5 acetone) (L=
hydrotris(3,5-dimethyl-4-(4-pyridyl)pyrazolyl)borate)
;
_chemical_name_systematic
;
[(L)(triphenylphosphine)Silver](0.5 acetone)
(L= hydrotris(3,5-dimethyl-4-(4-pyridyl)pyrazolyl)borate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                115.7021(5)
_cell_angle_beta                 100.0300(5)
_cell_angle_gamma                102.1100(6)
_cell_formula_units_Z            2
_cell_length_a                   12.98300(10)
_cell_length_b                   14.09200(10)
_cell_length_c                   14.6710(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2255.13(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software  (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29652
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   'Semi-empirical from equivalents'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10331
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                8294
_reflns_number_total             10331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409596ksup1.cif
_cod_data_source_block           1-ag
_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 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'Calc' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C49.50 H49 Ag B N9 O0.50 P'
_cod_database_code               7111435