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_7111436
_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            'C60 H64 Ag B N9 O12 P Rh3'
_chemical_formula_weight         1561.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.750(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4633(15)
_cell_length_b                   36.227(3)
_cell_length_c                   21.1806(18)
_cell_measurement_temperature    233(2)
_cell_volume                     13492.7(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART Area Detector'
_diffrn_measurement_method       '\w-rotation with narrow frames (0.3 \%)'
_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  0.1870
_diffrn_reflns_av_sigmaI/netI    0.3576
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            122313
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.8317
_exptl_absorpt_correction_type   ' Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.467
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         32406
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.2364
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          2.321
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1132P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                8892
_reflns_number_total             32406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409596ksup1.cif
_cod_data_source_block           ag-rh
_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 2.4.2 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_cell_volume        13492.5(19)
_cod_original_sg_symbol_H-M      'P 2(1)/n '
_cod_database_code               7111436