Studies on bis(halogeno) dioxomolybdenum(VI)-bipyridine complexes: Synthesis and catalytic activity
Günyar, Alev; Zhou, Ming-Dong; Drees, Markus; Baxter, Paul N. W.; Bassioni, Ghada; Herdtweck, Eberhardt; Kühn, Fritz E.; Dalton Transactions  (2009) 8746–8754; doi:10.1039/b909075d

data_7002434
_publ_section_title
;
 Studies on bis(halogeno) dioxomolybdenum(VI)-bipyridine complexes:
 Synthesis and catalytic activity
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8746
_journal_page_last               8754
_journal_paper_doi               10.1039/b909075d
_journal_year                    2009
_chemical_formula_moiety         'C16 H16 Cl2 Mo N2 O6'
_chemical_formula_sum            'C16 H16 Cl2 Mo N2 O6'
_chemical_formula_weight         499.15
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             25-Sep-08
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
25-Sep-08 Updated by the Author E.H.
Text writing by E.H.
Checkcif OK
25-Sep-08 Updated by the Author E.H.
21-Apr-09 Updated by the Author E.H.
;
_cell_angle_alpha                100.241(2)
_cell_angle_beta                 95.708(2)
_cell_angle_gamma                101.873(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4974(3)
_cell_length_b                   10.5235(4)
_cell_length_c                   11.0314(4)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.04
_cell_volume                     940.44(6)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 ' CCD plate '
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_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker \k-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
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_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.6722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3207
_reflns_number_total             3340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b909075d.txt
_cod_data_source_block           GUNC-6011-173
_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 2.4.1 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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        940.45(6)
_cod_database_code               7002434