<i>trans</i>-[Mo(O)(OH)(dppe)~2~]^+^ as its Perchlorate Salt
Bendix, Jesper; Bøgevig, Anders; Acta Crystallographica Section C 54 (1998) 206–208; doi:10.1107/S010827019701336X

data_2007027
_publ_section_title
;
 <i>trans</i>-[Mo(O)(OH)(dppe)~2~]^+^ as its Perchlorate Salt
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              206
_journal_page_last               208
_journal_paper_doi               10.1107/S010827019701336X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mo(O)(OH)(C26 H24 P2)2](ClO4)'
_chemical_formula_moiety         'C52 H49 Mo O2 P4, Cl O4'
_chemical_formula_sum            'C52 H49 Cl Mo O6 P4'
_chemical_formula_weight         1025.18
_chemical_name_systematic
;
trans-bis(1,2-bis(diphenylphosphino)ethane)-hydroxo-oxo-molybdenum(IV)
perchlorate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 102.18(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   16.825(4)
_cell_length_b                   16.658(3)
_cell_length_c                   17.162(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      20.55
_cell_measurement_theta_min      19.33
_cell_volume                     4702(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1995)'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17693
_diffrn_reflns_theta_full        32.96
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    H_atoms:_see_text_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         17693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0146P)^2^+4.6914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0842
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                14579
_reflns_number_total             17693
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ln1040.cif
_cod_data_source_block           fh477
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0146P)^2^+4.6914P] 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^)+(0.0146P)^2^+4.6914P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52 H49 Cl1 Mo1 O6 P4'
_cod_database_code               2007027
_cod_database_fobs_code          2007027