Functional isocyanide metal complexes as building blocks for supramolecular materials: hydrogen-bonded liquid crystals.
Coco, Silverio; Espinet, Elisa; Espinet, Pablo; Palape, Inés; Dalton transactions (Cambridge, England : 2003)  (2007) 3267–3272; doi:10.1039/b705478e

data_7005803
_publ_section_title
;
 Functional isocyanide metal complexes as building blocks for
 supramolecular materials: hydrogen-bonded liquid crystals.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3267
_journal_page_last               3272
_journal_paper_doi               10.1039/b705478e
_journal_year                    2007
_chemical_formula_sum            'C20 H18 I2 N2 O6 Pd'
_chemical_formula_weight         742.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.480(13)
_cell_angle_beta                 79.378(15)
_cell_angle_gamma                83.335(15)
_cell_formula_units_Z            1
_cell_length_a                   5.085(4)
_cell_length_b                   9.923(8)
_cell_length_c                   13.415(11)
_cell_measurement_temperature    298(2)
_cell_volume                     618.1(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2725
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.284
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.472756
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.372
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_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0783
_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^)+(0.0341P)^2^+24.9522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                1383
_reflns_number_total             1763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705478e.txt
_cod_data_source_block           ep3am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        618.0(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005803