Self-Assembly of Luminescent Alkynyl-Based Platinum‒Cadmium Complexes Containing Auxiliary Diimine or Terpyridine Ligands
Berenguer, Jesús R; Gil, Belén; Fernández, Julio; Forniés, Juan; Lalinde, Elena; Inorganic chemistry 48 (2009) 5250–5262; doi:10.1021/ic9002109

data_4302329
_publ_section_title
;
 Self-Assembly of Luminescent Alkynyl-Based Platinum--Cadmium Complexes
 Containing Auxiliary Diimine or Terpyridine Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5250
_journal_page_last               5262
_journal_paper_doi               10.1021/ic9002109
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C55 H32 Cd F10 N4 O Pt'
_chemical_formula_weight         1262.34
_chemical_name_common            'Compound X'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-12-15T17:57:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.6990(10)
_cell_angle_beta                 102.5990(10)
_cell_angle_gamma                116.275(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1692(2)
_cell_length_b                   12.4612(2)
_cell_length_c                   19.4842(5)
_cell_measurement_reflns_used    50154
_cell_measurement_temperature    293(2)
_cell_volume                     2340.91(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0185134
_diffrn_orient_matrix_UB_12      -0.0836794
_diffrn_orient_matrix_UB_13      0.0087145
_diffrn_orient_matrix_UB_21      -0.0995614
_diffrn_orient_matrix_UB_22      -0.0223774
_diffrn_orient_matrix_UB_23      -0.0049166
_diffrn_orient_matrix_UB_31      -0.021874
_diffrn_orient_matrix_UB_32      -0.026987
_diffrn_orient_matrix_UB_33      -0.0523657
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22819
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    3.525
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.38
_refine_diff_density_min         -2.39
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+3.1643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                9322
_reflns_number_total             11000
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338560
_cod_data_source_file            ic9002109_si_002_3.cif
_cod_data_source_block           3a_acetone
_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        2340.91(8)
_cod_database_code               4302329