Heteroleptic [Os(H)(CO)(N(∧)N)(tpp)2](+) and [Os(Cl)(CO)(N(∧)N)(tpp)2](+) complexes - comparative studies of their luminescence properties.
Kamecka, Anna; Suwińska, Kinga; Kapturkiewicz, Andrzej; Physical chemistry chemical physics : PCCP 18 (2016) 28982–28996; doi:10.1039/c6cp05856f

data_7226780
_publ_section_title
;
 Heteroleptic [Os(H)(CO)(N(&#x2227;)N)(tpp)2](+) and
 [Os(Cl)(CO)(N(&#x2227;)N)(tpp)2](+) complexes - comparative studies of
 their luminescence properties.
;
_journal_issue                   41
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              28982
_journal_page_last               28996
_journal_paper_doi               10.1039/c6cp05856f
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C47 H38 N2 O Cl Os P2, P F6, 0.5 C7 H8'
_chemical_formula_sum            'C50.5 H42 Cl F6 N2 O Os P3'
_chemical_formula_weight         1125.42
_chemical_name_common            '[Os(Cl)(CO)(bpy)(tpp)2]+.PF6-.0.5toluene'
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-09 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.979
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_diffrn_measurement_device_type  'D8 VENTURE DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
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_diffrn_reflns_Laue_measured_fraction_full 0.979
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            71795
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        24.708
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_diffrn_source                   I\mS
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  0.745
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.506
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_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.804
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+79.2928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6572
_reflns_number_total             8145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp05856f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226779--7226780.cif.
;
_cod_original_cell_volume        9760.3(16)
_cod_original_formula_sum        'C50.50 H42 Cl F6 N2 O Os P3'
_cod_database_code               7226780
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.329
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              9631