Synthesis and reactions of chiral clusters containing an SRuCoMo core
Zhang Yu-hua; Yuan Jian-chao; Yin Yuan-qi; Zhou Zhong-yuan; Albert S. C. Chan; New J. Chem. 25 (2001) 939–944; doi:10.1039/b102368n

data_7051137
_publ_section_title
;
 Synthesis and reactions of chiral clusters containing an SRuCoMo core
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              939
_journal_page_last               944
_journal_paper_doi               10.1039/b102368n
_journal_volume                  25
_journal_year                    2001
_chemical_compound_source
;
;
_chemical_formula_moiety         'Ru1 Mo1 Co1 S1 O10 C16 H9'
_chemical_formula_sum            'C16 H9 Co Mo O10 Ru S'
_chemical_formula_weight         649.24
_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_type_scat_source
'International Tables for X-Ray Crystallography Vol.IV '
_audit_creation_date             04-SEP-97
_audit_creation_method           from_GCIF_by_our_laboratory
_cell_angle_alpha                90
_cell_angle_beta                 92.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.075(1)
_cell_length_b                   9.034(2)
_cell_length_c                   22.973(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.46
_cell_measurement_theta_min      13.11
_cell_volume                     2088.6(8)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        PROCESS(TEXSAN)
_computing_molecular_graphics    'ORTEP (1989)'
_computing_publication_material  GCIF_by_Our_laboratory
_computing_structure_refinement  LS(TEXSAN)
_computing_structure_solution    MITHRIL
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4470
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        6.4
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   'Empirical psi scans(TEXSAN)'
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description
;
;
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.83
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    'Not Refined'
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3686
_refine_ls_R_factor_obs          .030
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          3686
_reflns_number_total             4378
_reflns_observed_criterion       refl_observed_if_I_>2.0_sigma(I)
_cod_data_source_file            b102368n.txt
_cod_data_source_block           zhy1.cif
_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.

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

The following automatic conversions were performed:
data name '_geom_angle_publ_falg' replaced with
'_geom_angle_publ_flag' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_publ_frag' replaced with '_geom_bond_publ_flag' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        2088.7(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'Ru1 Mo1 Co1 S1 O10 C16 H9'
_cod_database_code               7051137
_audit_creation_record
;
;
_refine_ls_weight_scheme         w=1/(\s^2^(F))