(η^3^-Allyl)dicarbonyl(1,10-phenanthroline)(trifluoroacetato)molybdenum, (I), and [<i>syn</i>(1,2,3-η)-2-Butenyl]dicarbonyl(1,10-phenanthroline)(trifluoroacetato)molybdenum, (II)
Eriksson, L.; Sjögren, M. P. T.; Åkermark, B.; Acta Crystallographica Section C 52 (1996) 77–80; doi:10.1107/S0108270195009425

data_2004381
_publ_section_title
;(\h^3^-Allyl)dicarbonyl(1,10-phenanthroline)(trifluoroacetato)molybdenum,
 (I), and
 [<i>syn</i>(1,2,3-\h)-2-Butenyl]dicarbonyl(1,10-phenanthroline)(trifluoroacetato)molybdenum,
 (II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              77
_journal_page_last               80
_journal_paper_doi               10.1107/S0108270195009425
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo(C2 F3 O2)(C4 H7)(C12 H8 N2)(C O)2]'
_chemical_formula_sum            'C20 H15 F3 Mo N2 O4'
_chemical_formula_weight         500.28
_chemical_name_systematic
;
 Dicarbonyl(1,10-phenantroline)[syn-(1,2,3-\h)-2-butenyl]molybdenum
 Trifluoroacetate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2yab'
_symmetry_space_group_name_H-M   'A 1 2/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.191(9)
_cell_length_b                   7.009(3)
_cell_length_c                   28.944(17)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      11.25
_cell_volume                     3864(3)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens STOE AED4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71060
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1662
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2796
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   'SHELX-76 gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.191
_refine_ls_hydrogen_treatment    'H-atom parameters riding, C-H 0.93-0.97\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1664
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_obs          0.0697
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0905
_refine_ls_wR_factor_obs         0.0791
_reflns_number_observed          1032
_reflns_number_total             1664
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1067.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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^2^)+(0.0169P)^2^+0.0000P] 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^)+(0.0169P)^2^+0.0000P] 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        3864.(3)
_cod_original_sg_symbol_H-M      'A 2/n'
_cod_database_code               2004381