Concise syntheses of tridentate PNE ligands and their coordination chemistry with palladium(II) : a solution- and solid-state study.
Anderson, Carly E.; Apperley, David C.; Batsanov, Andrei S.; Dyer, Philip W.; Howard, Judith A. K.; Dalton transactions (Cambridge, England : 2003)  (2006) 4134–4145; doi:10.1039/b605995c

data_7007470
_publ_section_title
;
 Concise syntheses of tridentate PNE ligands and their coordination
 chemistry with palladium(II) : a solution- and solid-state study.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4134
_journal_page_last               4145
_journal_paper_doi               10.1039/b605995c
_journal_year                    2006
_chemical_formula_moiety
'2(C19 H25 Cl N2 P Pd 1+),H8 Mg O12 S2 2-,6(H2 O)'
_chemical_formula_sum            'C38 H70 Cl2 Mg N4 O18 P2 Pd2 S2'
_chemical_formula_weight         1305.05
_chemical_name_common
;
P,N,N-(1-(2-diphenylphosphino-ethyl)-4-methyl-piperazine)-
chloro-palladium tetraaqua-bis(sulfato)magnesium hexahydrate
;
_chemical_name_systematic
; P,N,N-{1-(2-diphenylphosphino-ethyl)-4-methyl-piperazine}-
chloro-palladium tetraaqua-bis(sulfato)magnesium hexahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.94(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9252(17)
_cell_length_b                   8.6573(9)
_cell_length_c                   18.0774(18)
_cell_measurement_reflns_used    8980
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.50
_cell_volume                     2645.3(5)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30538
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v. 2.10 (Bruker-Nonius, 2003), R(int)=0.060 before correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+1.6515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                6194
_reflns_number_total             7011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b605995c.txt
_cod_data_source_block           (10)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007470