<i>catena</i>-Poly[[aqua(<i>cis</i>-<i>syn</i>-<i>cis</i>-dicyclohexyl-18-crown-6)lead(II)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>-[dithiocyanatopalladium(II)]-μ-thiocyanato-κ^2^<i>S</i>:<i>N</i>]
Yun-Ming Sun; Feng-Ying Dong; Jian-Min Dou; Xi-Ke Gao; Da-Cheng Li; Da-Qi Wang; Acta Crystallographica Section E 61 (2005) m1787–m1788; doi:10.1107/S1600536805025407

data_2206820
_publ_section_title
<i>catena</i>-Poly[[aqua(<i>cis</i>-<i>syn</i>-<i>cis</i>-dicyclohexyl-18-crown-6)lead(II)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>-[dithiocyanatopalladium(II)]-\m-thiocyanato-\k^2^<i>S</i>:<i>N</i>]
_journal_coeditor_code           XU6031
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1787
_journal_page_last               m1788
_journal_paper_doi               10.1107/S1600536805025407
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pb Pd (N C S)4 (C20 H36 O6) (H2 O)]'
_chemical_formula_moiety         'C24 H38 N4 O7 Pb Pd S4'
_chemical_formula_sum            'C24 H38 N4 O7 Pb Pd S4'
_chemical_formula_weight         936.41
_chemical_melting_point          162
_chemical_name_systematic
;
catena-Poly[[aqua(cis-syn-cis-dicyclohexyl-18-crown-6)lead(II)]-\m-
thiocyanato-\k^2^N:S-[dithiocyanatopallalium(II)]-\m-thiocyanato-\k^2^S:N]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.237(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.177(5)
_cell_length_b                   12.967(4)
_cell_length_c                   18.885(6)
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.93
_cell_volume                     3333.2(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17097
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.879
_exptl_absorpt_correction_T_max  0.259
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.033
_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^)+(0.0003P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.043
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                3801
_reflns_number_total             5836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6031.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3333.4(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206820
_cod_database_fobs_code          2206820