Conformational change induced by hydration: <i>trans</i>-dichlorobis[(1<i>R</i>,2<i>R</i>,3<i>R</i>,5<i>S</i>)-(‒)-isopinocampheylamine]palladium(II) and <i>trans</i>-dichlorobis[(1<i>S</i>,2<i>S</i>,3<i>S</i>,5<i>R</i>)-(+)-isopinocampheylamine]palladium(II) hemihydrate
Vázquez, Jaime; Bernès, Sylvain; Meléndez, Ruth; Portillo, Roberto; Gutiérrez, René; Acta Crystallographica Section C 61 (2005) m424–m427; doi:10.1107/S0108270105024315

data_2015017
_publ_section_title
;Conformational change induced by hydration:
 <i>trans</i>-dichlorobis[(1<i>R</i>,2<i>R</i>,3<i>R</i>,5<i>S</i>)-(--)-isopinocampheylamine]palladium(II)
 and
 <i>trans</i>-dichlorobis[(1<i>S</i>,2<i>S</i>,3<i>S</i>,5<i>R</i>)-(+)-isopinocampheylamine]palladium(II)
 hemihydrate
;
_journal_coeditor_code           GZ1007
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m424
_journal_page_last               m427
_journal_paper_doi               10.1107/S0108270105024315
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd Cl2 (C10 H19 N1)2], 0.5H2 O'
_chemical_formula_moiety         'C20 H38 Cl2 N2 Pd, 0.5H2 O'
_chemical_formula_sum            'C20 H39 Cl2 N2 O0.5 Pd'
_chemical_formula_weight         492.83
_chemical_name_common
;
trans-dichlorobis[(1S,2S,3S,5R)-(+)-isopinocampheylamine]palladium(II)
hemihydrate
;
_chemical_name_systematic
;
trans-dichlorobis[(1S,2S,3S,5R)-(+)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-
amino]palladium(II) hemihydrate
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   'See text'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6873(8)
_cell_length_b                   13.427(2)
_cell_length_c                   28.159(4)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.18
_cell_volume                     2528.4(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2145
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.671
_refine_ls_abs_structure_details 'Flack (1983), 349 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0664P)^2^+1.4484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                1750
_reflns_number_total             2029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz1007.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C20 H39 Cl2 N2 O0.50 Pd'
_cod_database_code               2015017
_cod_database_fobs_code          2015017