μ-Oxo-bis[(5,10,15,20-tetraphenylporphyrinato)oxomolybdenum(V)]
Cheng, B.; Scheidt, W. R.; Acta Crystallographica Section C 52 (1996) 832–835; doi:10.1107/S0108270195014648

data_2004692
_publ_section_title
;
 \m-Oxo-bis[(5,10,15,20-tetraphenylporphyrinato)oxomolybdenum(V)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              832
_journal_page_last               835
_journal_paper_doi               10.1107/S0108270195014648
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo2 O3 (C44 H28 N4)2] , 1.5H2 O, 0.5C H2 Cl2'
_chemical_formula_moiety         'C88 H56 Mo2 N8 O3,1.5(H2 O1),0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C88.5 H60 Cl Mo2 N8 O4.5'
_chemical_formula_weight         1534.78
_chemical_name_systematic
;
\m-Oxo-bis[(5,10,15,20-tetraphenylporphyrinato)oxomolybdenum(V)]
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.105(4)
_cell_length_b                   32.281(4)
_cell_length_c                   18.473(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      5.1
_cell_volume                     8027(3)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993) (on F^2^)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22990
_diffrn_reflns_reduction_process 'MADNES (Messerschmitt & Pflugrath, 1987)'
_diffrn_reflns_theta_max         22.58
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        'no measurable crystal decay'
_diffrn_standards_number         'No standard reflections (area detector data)'
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    'H atoms idealized with riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.218
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.031
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+20.0322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1684
_refine_ls_wR_factor_obs         0.1421
_reflns_number_observed          7977
_reflns_number_total             9009
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1173.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-10-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+20.0322P] where P=(Fo^2^+2Fc^2^)/3'
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^2^)+(0.0792P)^2^+20.0322P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8027.(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C88.50 H60 Cl Mo2 N8 O4.50'
_cod_database_code               2004692