μ-Carbonato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>''-bis{[2'-(di-<i>tert</i>-butylphosphanyl)biphenyl-2-yl-κ^2^<i>P</i>,<i>C</i>^1^]palladium(II)} dichloromethane monosolvate
Muller, Alfred; Holzapfel, Cedric W.; Acta Crystallographica Section E 68 (2012) m1574–m1575; doi:10.1107/S1600536812048702

data_2237087
_publ_section_title
;
 \m-Carbonato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>''-bis{[2'-(di-<i>tert</i>-butylphosphanyl)biphenyl-2-yl-\k^2^<i>P</i>,<i>C</i>^1^]palladium(II)}
 dichloromethane monosolvate
;
_journal_coeditor_code           YK2080
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1574
_journal_page_last               m1575
_journal_paper_doi               10.1107/S1600536812048702
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd2 (C O3) (C20 H26 P1)2], C H2 Cl2'
_chemical_formula_moiety         'C41 H52 O3 P2 Pd2, C H2 Cl2'
_chemical_formula_sum            'C42 H54 Cl2 O3 P2 Pd2'
_chemical_formula_weight         952.49
_chemical_name_systematic
;
\m-Carbonato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>''-bis{[2'-(di-
<i>tert</i>-butylphosphanyl)biphenyl-2-yl-
\k^2^<i>P</i>,<i>C</i>^1^]palladium(II)} dichloromethane monosolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.866(2)
_cell_angle_beta                 86.457(2)
_cell_angle_gamma                86.478(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5459(6)
_cell_length_b                   14.6579(11)
_cell_length_c                   18.7078(14)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.48
_cell_volume                     2050.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'publCIF (Westrip, 2010) and WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO 4K CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            86748
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10165
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+2.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                8987
_reflns_number_total             10165
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2080.cif
_cod_data_source_block           I
_cod_database_code               2237087
_cod_database_fobs_code          2237087