(Diphenylmethoxyphosphane-κ<i>P</i>)(diphenylphosphanito-κ<i>P</i>)(3,5,7-tribromotropolonato-κ^2^<i>O</i>,<i>O</i>')palladium(II) methanol solvate
Steyl, Gideon; Acta Crystallographica Section E 63 (2007) m2613–m2614; doi:10.1107/S1600536807046399

data_2215607
_publ_section_title
;(Diphenylmethoxyphosphane-\k<i>P</i>)(diphenylphosphanito-\k<i>P</i>)(3,5,7-tribromotropolonato-\k^2^<i>O</i>,<i>O</i>')palladium(II)
 methanol solvate
;
_journal_coeditor_code           NG2311
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2613
_journal_page_last               m2614
_journal_paper_doi               10.1107/S1600536807046399
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Pd (C7 H2 Br3) (C12 H10 O P) (C13 H13 O P)] , C H4 O'
_chemical_formula_moiety         'C32 H25 Br3 O4 P2 Pd , C H4 O'
_chemical_formula_sum            'C33 H29 Br3 O5 P2 Pd'
_chemical_formula_weight         913.63
_chemical_name_systematic
;
(Diphenylmethoxyphosphane-\kP)(diphenylphosphanito-\kP)(3,5,7-
tribromotropolonato-\k^2^O,O')palladium(II) methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.652(8)
_cell_angle_beta                 78.285(7)
_cell_angle_gamma                72.121(8)
_cell_formula_units_Z            2
_cell_length_a                   9.125(3)
_cell_length_b                   11.326(4)
_cell_length_c                   17.137(3)
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.39
_cell_volume                     1650.0(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction
'SAINT-Plus (Bruker, 2004) and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33856
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.332
_exptl_absorpt_correction_T_max  0.8458
_exptl_absorpt_correction_T_min  0.4932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.915
_refine_diff_density_min         -0.911
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7543
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0572P)^2^+2.8917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                6131
_reflns_number_total             7543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2311.cif
_cod_data_source_block           I
_cod_original_cell_volume        1650.0(8)
_cod_database_code               2215607
_cod_database_fobs_code          2215607