1D Polymeric Platinum Cyanoximate: A Strategy toward Luminescence in the Near-Infrared Region beyond 1000 nm.
Klaus, Danielle R.; Keene, Matthew; Silchenko, Svitlana; Berezin, Mikhail; Gerasimchuk, Nikolay; Inorganic chemistry 54 (2015) 1890–1900; doi:10.1021/ic502805h

data_4342212
_publ_section_title
;
 1D Polymeric Platinum Cyanoximate: A Strategy toward Luminescence in the
 Near-Infrared Region beyond 1000 nm.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1890
_journal_page_last               1900
_journal_paper_doi               10.1021/ic502805h
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C14 H20 N6 O4 Pd'
_chemical_formula_sum            'C14 H20 N6 O4 Pd'
_chemical_formula_weight         442.76
_chemical_melting_point          'decomposes at ~136 C'
_chemical_name_common            Pd(DECO)2
_chemical_name_systematic
; 
 Palladium(II) salt of bis-(N,N-diethylamide-2-oximino- 
2-cyano-acetamide 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.8470(10)
_cell_angle_beta                 94.1610(10)
_cell_angle_gamma                106.5090(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1454(6)
_cell_length_b                   9.1247(7)
_cell_length_c                   13.9509(11)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.08
_cell_measurement_theta_min      2.17
_cell_volume                     855.21(12)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega scans; full-sphere'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10130
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9176
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2005)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0185
_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^)+(0.0123P)^2^+0.5717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                3443
_reflns_number_total             3599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502805h_si_003.cif
_cod_data_source_block           first-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342210--4342214.cif.
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_cod_database_code               4342212