<i>mer</i>-[2'-(2-Benzoyl-1-methylethylidene)-1-naphthohydrazido(2–)](methanol)-<i>cis</i>-dioxo-molybdenum(VI)
Prelesnik, B.; Ivanovic, I.; Leovac, V. M.; Andjelkovic, K.; Acta Crystallographica Section C 52 (1996) 1375–1377; doi:10.1107/S010827019600039X

data_2005009
_publ_section_title
<i>mer</i>-[2'-(2-Benzoyl-1-methylethylidene)-1-naphthohydrazido(2--)](methanol)-<i>cis</i>-dioxo-molybdenum(VI)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1375
_journal_page_last               1377
_journal_paper_doi               10.1107/S010827019600039X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo O2 (C21 H16 N2 O2) O2 (C H4 O)]'
_chemical_formula_structural     '(Mo (C21 H16 N2 O2) O2 (C H3 O H))'
_chemical_formula_sum            'C22 H20 Mo N2 O5'
_chemical_formula_weight         488.36
_chemical_name_systematic
;
Mer-(2'-benzoylisopropylidene-1-naphthohydrazido)-methanol-cis-dioxo-
molybdenum(VI)
;
_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_method           manually
_cell_angle_alpha                105.40(1)
_cell_angle_beta                 90.26(1)
_cell_angle_gamma                109.97(1)
_cell_formula_units_Z            2
_cell_length_a                   7.418(1)
_cell_length_b                   10.814(2)
_cell_length_c                   14.039(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      11.5
_cell_volume                     1014.8(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEX3 (McArdle, 1994)'
_computing_publication_material  'CSU (Vickovi\'c, 1988)'
_computing_structure_refinement  SDP
_computing_structure_solution    'SDP (Frenz, 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4662
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    'flotation in CHBr~3~/CCl~4~ mixture'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.540
_refine_ls_extinction_coef       0.03654(3)
_refine_ls_extinction_method     'SDP (Frenz, 1982)'
_refine_ls_goodness_of_fit_obs   0.88
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      0.88
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          3768
_reflns_number_total             4215
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            jz1096.cif
_cod_data_source_block           agcoam
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(Fo)]' 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^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1014.9(3)
_cod_database_code               2005009