Bis(μ-1-acetimido-4-phenylpyrazolone-<i>N</i>^2^:<i>O</i>)-μ-oxo-tetraoxodimolybdenum(VI) as its diacetonitrile adduct: a novel dinuclear molybdenum complex bridged by a 1-acetimido-4-phenylpyrazolone ligand
Guo, ShengLi; Wagner, Matthias; Bolte, Michael; Acta Crystallographica Section E 57 (2001) m428–m430; doi:10.1107/S1600536801014428

data_2200755
_publ_section_title
;Bis(\m-1-acetimido-4-phenylpyrazolone-<i>N</i>^2^:<i>O</i>)-\m-oxo-tetraoxodimolybdenum(VI)
 as its diacetonitrile adduct: a novel dinuclear molybdenum complex bridged by
 a 1-acetimido-4-phenylpyrazolone ligand
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m428
_journal_page_last               m430
_journal_paper_doi               10.1107/S1600536801014428
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mo2 O5 (C11 H10 N3 O)2], 2C H3 C N'
_chemical_formula_moiety         'C22 H20 Mo2 N6 O7, 2C H3 C N'
_chemical_formula_sum            'C26 H26 Mo2 N8 O7'
_chemical_formula_weight         754.43
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2861(4)
_cell_length_b                   11.8522(4)
_cell_length_c                   17.2215(6)
_cell_measurement_reflns_used    85437
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.3
_cell_measurement_theta_min      4.3
_cell_volume                     2915.97(16)
_computing_cell_refinement       X-Area
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        X-Area
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .056
_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83661
_diffrn_reflns_theta_full        30.6
_diffrn_reflns_theta_max         30.6
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .919
_exptl_absorpt_correction_T_max  .930
_exptl_absorpt_correction_T_min  .657
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MULABS; Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         .74
_refine_diff_density_min         -.72
_refine_ls_extinction_coef       .0082(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.018P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                3841
_reflns_number_total             4464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200755
_cod_database_fobs_code          2200755