Self-assembly of a novel pentanuclear centred-tetrahedral silver species.
Constable, Edwin C; Housecroft, Catherine E; Neuburger, Markus; Reymann, Sebastien; Schaffner, Sylvia; Chemical communications (Cambridge, England)  (2004) 1056–1057; doi:10.1039/b402376e

data_7102629
_publ_section_title
;
 Self-assembly of a novel pentanuclear centred-tetrahedral silver
 species.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1056
_journal_page_last               1057
_journal_paper_doi               10.1039/b402376e
_journal_year                    2004
_chemical_compound_source        ?
_chemical_formula_moiety         ' C78 H89.50 Ag5 B5 F20 N19.50 O1 Si4 '
_chemical_formula_sum            'C78 H89.5 Ag5 B5 F20 N19.5 O Si4'
_chemical_formula_weight         2401.90
_chemical_melting_point          ?
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_date             04-12-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 106.6790(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1896(3)
_cell_length_b                   15.2357(2)
_cell_length_c                   27.9532(3)
_cell_measurement_reflns_used    22689
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     10276.6
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            43740
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         5.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             4773.353
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.27
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0127
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         12698
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.021883
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979,
1.12    0.585     1.14    0.118    0.338
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0510
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                12698
_reflns_number_total             23151
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b402376e.txt
_cod_data_source_block           sr1218n
_cod_depositor_comments
;
 Updating _atom_site_label, _atom_site_type_symbol and _atom_type_symbol
 data values to establish relationships between rows in different loops.

 Antanas Vaitkus,
 2018-03-23

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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C78 H89.50 Ag5 B5 F20 N19.50 O1 Si4 '
_cod_database_code               7102629