[1,1'-Bis(methylphenylphosphino)ferrocene-<i>P</i>,<i>P</i>'](pentane-2,4-dionato-<i>O</i>,<i>O</i>')palladium Tetrafluoroborate
Herberich, G. E.; Moss, S.; Schultz, A.; Acta Crystallographica Section C 52 (1996) 1080–1082; doi:10.1107/S0108270195016775

data_2004886
_publ_section_title
;[1,1'-Bis(methylphenylphosphino)ferrocene-<i>P</i>,<i>P</i>'](pentane-2,4-dionato-<i>O</i>,<i>O</i>')palladium
 Tetrafluoroborate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1080
_journal_page_last               1082
_journal_paper_doi               10.1107/S0108270195016775
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe Pd (C5 H7 O2) (C12 H12 P)2]  B F4'
_chemical_formula_structural     '[(rac-mppf)Pd(acac)][BF4]'
_chemical_formula_sum            'C29 H31 B F4 Fe O2 P2 Pd'
_chemical_formula_weight         722.57
_chemical_name_systematic
;
 [{1,1'-bis(methylphenylphosphino)ferrocene}(pentane-2,4-dionato)palladium]
 tetrafluoroborate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.05(3)
_cell_angle_beta                 96.31(4)
_cell_angle_gamma                89.32(4)
_cell_formula_units_Z            2.00
_cell_length_a                   10.719(7)
_cell_length_b                   14.198(5)
_cell_length_c                   9.773(3)
_cell_measurement_reflns_used    25
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1478.2(12)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        BEGIN_SDP_(Frenz,_1978)
_computing_molecular_graphics    PLATON_(Spek,_1994)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_SDP
_computing_structure_solution    FOUR_SDP
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6307
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_method    none
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.366
_refine_ls_hydrogen_treatment    'H atoms were refined with a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     124
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          4429
_reflns_number_total             5015
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            jz1104.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0016
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1478(2)
_cod_original_formula_sum        'C29 H31 B1 F4 Fe1 O2 P2 Pd1'
_cod_database_code               2004886