A pyridine-2-thiolato molybdenum complex
Yu, P.; Huang, L.; Zhuang, B.; Acta Crystallographica Section C 50 (1994) 1191–1193; doi:10.1107/S0108270193013678

data_2009974
_publ_section_title
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 A pyridine-2-thiolato molybdenum complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1191
_journal_page_last               1193
_journal_paper_doi               10.1107/S0108270193013678
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H20 N1, C14 H4 Mo2 N1 O9 S1'
_chemical_formula_sum            'C22 H24 Mo2 N2 O9 S'
_chemical_formula_weight         684.39
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.33(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.571(5)
_cell_length_b                   7.8680(10)
_cell_length_c                   30.518(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     5614(2)
_diffrn_measurement_device       MSC/Rigaku
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            5488
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.99
_exptl_absorpt_correction_T_max  1.19
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   'empirical (DIFABS)'
_exptl_crystal_colour            reddish-orange
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.14
_refine_ls_goodness_of_fit_obs   2.73
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~0~^2^)+(0.01F~0~)^2^+1.0]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          3715
_reflns_number_total             5343
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            li1070.cif
_cod_data_source_block           li1070_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(F~0~^2^)+(0.01F~0~)^2^+1.0]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1/[\s^2^(F~0~^2^)+(0.01F~0~)^2^+1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5613.4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H24 Mo2 N2 O9 S1'
_cod_database_code               2009974