Luminescent Cycloplatinated Complexes Containing Poly(pyrazolyl)-borate and -methane Ligands
Berenguer, Jesús R.; Díez, Álvaro; Lalinde, Elena; Moreno, M. Teresa; Ruiz, Santiago; Sánchez, Sergio; Organometallics 30 (2011) 5776–; doi:10.1021/om200624v

data_4065206
_publ_section_title
;
 Luminescent Cycloplatinated Complexes Containing Poly(pyrazolyl)-borate
 and -methane Ligands
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5776
_journal_paper_doi               10.1021/om200624v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C19 H16 B N5 O0 Pt S0'
_chemical_formula_weight         520.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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      2.4
_audit_creation_date             2011-03-24T10:56:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.469(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.97810(10)
_cell_length_b                   7.34350(10)
_cell_length_c                   16.5901(2)
_cell_measurement_reflns_used    14466
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.8444
_cell_measurement_theta_min      2.8184
_cell_volume                     1641.25(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
        (compiled Feb 28 2008,12:10:31)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
        (compiled Feb 28 2008,12:10:31)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
        (compiled Feb 28 2008,12:10:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 16.399
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.0300711616
_diffrn_orient_matrix_UB_12      -0.0568585741
_diffrn_orient_matrix_UB_13      -0.0175228567
_diffrn_orient_matrix_UB_21      0.0225846716
_diffrn_orient_matrix_UB_22      0.0778191593
_diffrn_orient_matrix_UB_23      -0.0122259807
_diffrn_orient_matrix_UB_31      0.0367041264
_diffrn_orient_matrix_UB_32      -0.0011754116
_diffrn_orient_matrix_UB_33      0.0387722211
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19272
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    8.563
_exptl_absorpt_correction_T_max  1.1671
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
        (compiled Feb 28 2008,12:10:31)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.75
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.1923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                3168
_reflns_number_total             3512
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200624v_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        1641.25(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4065206