Annular Heterometallic Stars†
Constable, Edwin C.; Housecroft, Catherine E.; Krattinger, Bénédicte; Neuburger, Markus; Zehnder, Margareta; Organometallics 18 (1999) 2565–; doi:10.1021/om990226e

data_4077794
_publ_section_title
;
 Annular Heterometallic Stars&#x2020;
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2565
_journal_paper_doi               10.1021/om990226e
_journal_volume                  18
_journal_year                    1999
_chemical_compound_source
;

?

;
_chemical_formula_moiety         ' C63 H33 MO3 O15 P3 * 0.5(C4 H10 O) '
_chemical_formula_sum            'C65 H38 Mo3 O15.5 P3'
_chemical_formula_weight         1447.74
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-08-04
_audit_creation_method           CRYSTALS
_cell_angle_alpha                94.928(12)
_cell_angle_beta                 115.609(8)
_cell_angle_gamma                110.508(15)
_cell_formula_units_Z            2
_cell_length_a                   15.4869(18)
_cell_length_b                   15.7118(45)
_cell_length_c                   16.8257(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      18
_cell_volume                     3318.7(12)
_diffrn_ambient_temperature      293
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13385
_diffrn_reflns_theta_max         77.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        22.08
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.88
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' pale-yellow '
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.04
_refine_ls_extinction_coef       46.5(39)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   0.9908
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11415
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/esd_max         0.254391
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0591
_reflns_limit_h_max              17
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_observed          11415
_reflns_number_total             12911
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om990226e.cif
_cod_data_source_block           P3MO3
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3318.7(1.2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C65 H38 Mo3 O15.5 P3 '
_cod_database_code               4077794