Luminescent One- And Two-Dimensional Extended Structures and a Loosely Associated Dimer Based on Platinum(II)-Thallium(I) Backbones
Juan Forniés; Ana García; Elena Lalinde; M. Teresa Moreno; Inorganic Chemistry 47 (2008) 3651–3660; doi:10.1021/ic702180c

data_4304638
_publ_section_title
;
Luminescent One- And Two-Dimensional Extended Structures and a Loosely
Associated Dimer Based on Platinum(II)-Thallium(I) Backbones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3651
_journal_page_last               3660
_journal_paper_doi               10.1021/ic702180c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C20 H12 F10 N2 O2 Pt Tl2'
_chemical_formula_weight         1106.15
_chemical_name_common            ana328
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.7750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5170(2)
_cell_length_b                   7.50000(10)
_cell_length_c                   13.4070(3)
_cell_measurement_reflns_used    3149
_cell_measurement_temperature    173.0(10)
_cell_volume                     1232.13(4)
_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      173.0(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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      -0.0197963
_diffrn_orient_matrix_UB_12      0.0086404
_diffrn_orient_matrix_UB_13      0.0684273
_diffrn_orient_matrix_UB_21      0.0791713
_diffrn_orient_matrix_UB_22      0.0020907
_diffrn_orient_matrix_UB_23      0.0331399
_diffrn_orient_matrix_UB_31      0.0000415
_diffrn_orient_matrix_UB_32      0.133042
_diffrn_orient_matrix_UB_33      -0.0049648
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2790
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    18.806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.669
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0563P)^2^+1.4754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                2410
_reflns_number_total             2790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702180c-file001_2.cif
_cod_data_source_block           complex{4.(CH3COCH3)2}n
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304638