Synthesis, Structures, and Luminescence Behavior of Mixed Metal Alkynyl Platinum−Cadmium Complexes§
Fernández, Julio; Forniés, Juan; Gil, Belén; Gómez, Julio; Lalinde, Elena; Moreno, M. Teresa; Organometallics 25 (2006) 2274–; doi:10.1021/om051094u

data_4075017
_publ_section_title
;
 Synthesis, Structures, and Luminescence Behavior of Mixed Metal Alkynyl
 Platinum&#x2212;Cadmium Complexes&#x00A7;
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2274
_journal_paper_doi               10.1021/om051094u
_journal_volume                  25
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_sum            'C88 H92 Cd F20 N2 Pt2'
_chemical_formula_weight         2060.22
_chemical_name_common            'complex 3b'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 126.6040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.8250(3)
_cell_length_b                   17.0730(2)
_cell_length_c                   19.2040(2)
_cell_measurement_reflns_used    71604
_cell_measurement_temperature    173.0(10)
_cell_volume                     8376.53(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      173.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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      0.0066602
_diffrn_orient_matrix_UB_12      -0.0409874
_diffrn_orient_matrix_UB_13      0.0427094
_diffrn_orient_matrix_UB_21      0.0353551
_diffrn_orient_matrix_UB_22      -0.009998
_diffrn_orient_matrix_UB_23      0.0144366
_diffrn_orient_matrix_UB_31      0.0154182
_diffrn_orient_matrix_UB_32      0.0406315
_diffrn_orient_matrix_UB_33      0.0466359
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64994
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.633
_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    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.806
_refine_diff_density_min         -2.416
_refine_diff_density_rms         0.2
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.084(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         18584
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+222.2890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                15924
_reflns_number_total             18584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051094usi20051226_062846.cif
_cod_data_source_block           complex3b
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8376.53(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4075017