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_4304637
_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            'C46 H72 F10 N4 O2 Pt'
_chemical_formula_weight         1098.16
_chemical_name_common            'ana 327'
_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                 96.7280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3754(3)
_cell_length_b                   15.4918(3)
_cell_length_c                   20.2262(5)
_cell_measurement_reflns_used    57119
_cell_measurement_temperature    223.0(10)
_cell_volume                     5095.74(19)
_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      223.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      -0.0283923
_diffrn_orient_matrix_UB_12      -0.0043862
_diffrn_orient_matrix_UB_13      -0.046419
_diffrn_orient_matrix_UB_21      0.0545411
_diffrn_orient_matrix_UB_22      -0.0028638
_diffrn_orient_matrix_UB_23      -0.0175533
_diffrn_orient_matrix_UB_31      -0.000492
_diffrn_orient_matrix_UB_32      -0.0643374
_diffrn_orient_matrix_UB_33      0.003946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58677
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.6326
_exptl_absorpt_correction_T_min  0.5224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         11645
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.138
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+8.4445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                5357
_reflns_number_total             11645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702180c-file001_1.cif
_cod_data_source_block           complex1.2H2O
_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 

2021-04-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H144 F20 N8 O4 Pt2'
_cod_original_formula_weight         2196.33
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304637