Cyclic tetranuclear and hexanuclear palladium(II) complexes and their host-guest chemistry.
Walmsley, Judith A.; Zhu, Shourong; Matilla, Antonio; Donowick, Tiffanee G.; Cramp, Jessica E.; Tercero, Jose Manuel; Dalrymple, Tatyana; Inorganic chemistry 46 (2007) 9945–9953; doi:10.1021/ic700830v

data_4339652
_publ_section_title
;
 Cyclic tetranuclear and hexanuclear palladium(II) complexes and their
 host-guest chemistry.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9945
_journal_page_last               9953
_journal_paper_doi               10.1021/ic700830v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C3 H10 Cl2 N2 O Pd'
_chemical_formula_sum            'C3 H10 Cl2 N2 O Pd'
_chemical_formula_weight         267.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-02-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.533(2)
_cell_length_b                   8.766(2)
_cell_length_c                   10.749(2)
_cell_measurement_temperature    293(2)
_cell_volume                     776.6(3)
_computing_cell_refinement       'DIF4 Control program vers. 7 (STOE & CIE)'
_computing_data_collection       'DIF4 Control program vers. 7 (STOE & CIE)'
_computing_data_reduction        'DIF4 Control program vers. 7 (STOE & CIE)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe-Siemens AED 2'
_diffrn_measurement_method       'omega / 2theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5586
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0189P)^2^+0.1090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                2155
_reflns_number_total             2818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700830v-file003.cif
_cod_data_source_block           dulce
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4339652