(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_2004380
_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)(C3 H5)(C12 H8 N2)(C O)2]'
_chemical_formula_sum            'C19 H13 F3 Mo N2 O4'
_chemical_formula_weight         486.25
_chemical_name_systematic
;
 Dicarbonyl(1,10-phenanthroline)[(1,2,3-\h)-2-propenyl]molybdenum
 Trifluoroacetate
;
_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           SHELXL
_cell_angle_alpha                100.27(2)
_cell_angle_beta                 101.96(2)
_cell_angle_gamma                113.93(2)
_cell_formula_units_Z            2
_cell_length_a                   8.848(4)
_cell_length_b                   10.770(5)
_cell_length_c                   11.335(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.12
_cell_measurement_theta_min      5.79
_cell_volume                     923.4(8)
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5046
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   'SHELX-76 Gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       Prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.877
_refine_ls_extinction_coef       0.0033(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     315
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          0.0302
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.6215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0744
_refine_ls_wR_factor_obs         0.0715
_reflns_number_observed          2154
_reflns_number_total             2421
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            fg1067.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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^2^)+(0.0471P)^2^+0.6215P] 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^)+(0.0471P)^2^+0.6215P] 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        923.3(8)
_cod_database_code               2004380