#------------------------------------------------------------------------------
#$Date: 2019-09-11 11:32:00 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/37/7233783.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233783
loop_
_publ_author_name
'Jia-Ling Liao'
'Yun Chi'
'Yu-De Su'
'Hao-Xiang Huang'
'Chih-Hao Chang'
'Shih-Hung Liu'
'Gene-Hsiang Lee'
'Pi-Tai Chou'
_publ_section_title
;
 Os(II) metal phosphors bearing tridentate 2,6-di(pyrazol-3-yl)pyridine
 chelate: synthetic design, characterization and application in OLED
 fabrication
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6269
_journal_page_last               6282
_journal_paper_doi               10.1039/C4TC00865K
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C19 H15 F6 N5 O5 Os'
_chemical_formula_weight         697.56
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 107.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4606(8)
_cell_length_b                   19.8658(17)
_cell_length_c                   12.5770(11)
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.26
_cell_volume                     2252.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16159
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    5.754
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.2184
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+1.2564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                4693
_reflns_number_total             5177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7233783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os Os 1.045204(14) 0.511417(8) 0.714157(11) 0.01458(7) Uani 1 1 d . . .
O1 O 1.2891(3) 0.54678(17) 0.6129(2) 0.0254(7) Uani 1 1 d . . .
O2 O 1.1126(3) 0.64344(17) 0.8342(2) 0.0308(7) Uani 1 1 d . . .
O3 O 0.9847(3) 0.41999(18) 0.6216(3) 0.0199(6) Uani 1 1 d . . .
H3A H 1.034(6) 0.417(3) 0.580(5) 0.050(18) Uiso 1 1 d . . .
H3B H 0.975(6) 0.388(3) 0.646(4) 0.031(17) Uiso 1 1 d . . .
N1 N 1.2961(3) 0.43805(18) 0.9049(3) 0.0179(7) Uani 1 1 d . . .
N2 N 1.1536(3) 0.45425(17) 0.8540(3) 0.0162(7) Uani 1 1 d . . .
N3 N 0.8755(4) 0.48481(17) 0.7774(3) 0.0170(7) Uani 1 1 d . . .
N4 N 0.8599(3) 0.55244(17) 0.5983(3) 0.0165(7) Uani 1 1 d . . .
N5 N 0.8389(3) 0.59321(17) 0.5087(3) 0.0179(7) Uani 1 1 d . . .
C1 C 1.1975(4) 0.5320(2) 0.6496(3) 0.0190(8) Uani 1 1 d . . .
C2 C 1.0879(4) 0.5924(2) 0.7900(3) 0.0194(8) Uani 1 1 d . . .
C3 C 1.4354(4) 0.3752(2) 1.0703(3) 0.0232(9) Uani 1 1 d . . .
C4 C 1.2936(4) 0.4030(2) 0.9958(3) 0.0194(8) Uani 1 1 d . . .
C5 C 1.1517(4) 0.3968(2) 1.0059(3) 0.0184(8) Uani 1 1 d . . .
H5 H 1.1222 0.3748 1.0627 0.022 Uiso 1 1 calc R . .
C6 C 1.0647(4) 0.4303(2) 0.9137(3) 0.0168(8) Uani 1 1 d . . .
C7 C 0.9060(4) 0.4461(2) 0.8699(3) 0.0165(8) Uani 1 1 d . . .
C8 C 0.7930(4) 0.4269(2) 0.9118(3) 0.0205(8) Uani 1 1 d . . .
H8 H 0.8129 0.3999 0.9771 0.025 Uiso 1 1 calc R . .
C9 C 0.6495(4) 0.4480(2) 0.8561(3) 0.0226(9) Uani 1 1 d . . .
H9 H 0.5707 0.4358 0.8844 0.027 Uiso 1 1 calc R . .
C10 C 0.6198(4) 0.4862(2) 0.7604(4) 0.0219(9) Uani 1 1 d . . .
H10 H 0.5212 0.4999 0.7220 0.026 Uiso 1 1 calc R . .
C11 C 0.7366(4) 0.5043(2) 0.7212(4) 0.0177(8) Uani 1 1 d . . .
C12 C 0.7300(4) 0.5451(2) 0.6230(3) 0.0184(8) Uani 1 1 d . . .
C13 C 0.6212(4) 0.5821(2) 0.5470(3) 0.0216(9) Uani 1 1 d . . .
H13 H 0.5197 0.5868 0.5429 0.026 Uiso 1 1 calc R . .
C14 C 0.6939(4) 0.6104(2) 0.4793(3) 0.0204(8) Uani 1 1 d . . .
C15 C 0.6346(4) 0.6572(2) 0.3836(3) 0.0249(9) Uani 1 1 d . . .
F1 F 1.5457(3) 0.42063(15) 1.0965(2) 0.0346(7) Uani 1 1 d . . .
F2 F 1.4198(3) 0.35312(15) 1.1668(2) 0.0348(7) Uani 1 1 d . . .
F3 F 1.4857(3) 0.32279(16) 1.0251(2) 0.0419(7) Uani 1 1 d . . .
F4 F 0.4931(3) 0.67149(18) 0.3687(2) 0.0467(8) Uani 1 1 d . . .
F5 F 0.6444(3) 0.63163(15) 0.2872(2) 0.0365(7) Uani 1 1 d . . .
F6 F 0.7096(3) 0.71508(15) 0.3970(2) 0.0426(7) Uani 1 1 d . . .
O4 O 0.9066(4) 0.31424(18) 0.7242(3) 0.0370(8) Uani 1 1 d . . .
O5 O 0.9120(3) 0.24014(17) 0.8577(2) 0.0307(7) Uani 1 1 d . . .
C16 C 0.9747(5) 0.2742(3) 0.7935(3) 0.0312(11) Uani 1 1 d . . .
C17 C 1.1350(5) 0.2576(3) 0.8165(5) 0.0453(13) Uani 1 1 d . . .
H17A H 1.1484 0.2313 0.7544 0.068 Uiso 1 1 calc R . .
H17B H 1.1693 0.2313 0.8855 0.068 Uiso 1 1 calc R . .
H17C H 1.1925 0.2993 0.8247 0.068 Uiso 1 1 calc R . .
C18 C 0.7531(5) 0.2485(3) 0.8362(4) 0.0364(11) Uani 1 1 d . . .
H18A H 0.6981 0.2231 0.7685 0.044 Uiso 1 1 calc R . .
H18B H 0.7258 0.2966 0.8243 0.044 Uiso 1 1 calc R . .
C19 C 0.7150(7) 0.2220(3) 0.9365(5) 0.0532(15) Uani 1 1 d . . .
H19A H 0.7437 0.1745 0.9480 0.080 Uiso 1 1 calc R . .
H19B H 0.6080 0.2263 0.9240 0.080 Uiso 1 1 calc R . .
H19C H 0.7686 0.2480 1.0027 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 Os C1 87.61(18) . .
C2 Os N3 95.59(15) . .
C1 Os N3 176.69(15) . .
C2 Os N4 91.48(15) . .
C1 Os N4 101.77(14) . .
N3 Os N4 77.37(13) . .
C2 Os N2 93.71(14) . .
C1 Os N2 103.59(14) . .
N3 Os N2 77.07(13) . .
N4 Os N2 154.29(12) . .
C2 Os O3 176.95(13) . .
C1 Os O3 93.57(16) . .
N3 Os O3 83.19(13) . .
N4 Os O3 85.53(13) . .
N2 Os O3 88.75(12) . .
N2 N1 C4 104.7(3) . .
N1 N2 C6 110.5(3) . .
N1 N2 Os 134.3(3) . .
C6 N2 Os 115.1(2) . .
C11 N3 C7 122.3(4) . .
C11 N3 Os 118.3(3) . .
C7 N3 Os 119.4(3) . .
N5 N4 C12 109.8(3) . .
N5 N4 Os 134.4(2) . .
C12 N4 Os 115.2(2) . .
C14 N5 N4 105.1(3) . .
O1 C1 Os 177.2(4) . .
O2 C2 Os 178.1(4) . .
F3 C3 F2 106.3(4) . .
F3 C3 F1 106.1(3) . .
F2 C3 F1 106.8(3) . .
F3 C3 C4 112.9(3) . .
F2 C3 C4 111.4(3) . .
F1 C3 C4 112.9(4) . .
N1 C4 C5 112.9(3) . .
N1 C4 C3 118.8(3) . .
C5 C4 C3 128.3(4) . .
C6 C5 C4 103.2(3) . .
N2 C6 C5 108.7(3) . .
N2 C6 C7 116.6(3) . .
C5 C6 C7 134.7(4) . .
N3 C7 C8 119.9(3) . .
N3 C7 C6 111.8(3) . .
C8 C7 C6 128.3(4) . .
C7 C8 C9 118.4(4) . .
C10 C9 C8 121.0(4) . .
C9 C10 C11 118.7(4) . .
N3 C11 C10 119.7(4) . .
N3 C11 C12 112.8(3) . .
C10 C11 C12 127.6(4) . .
N4 C12 C13 108.6(3) . .
N4 C12 C11 116.2(3) . .
C13 C12 C11 135.2(4) . .
C14 C13 C12 103.8(3) . .
N5 C14 C13 112.7(3) . .
N5 C14 C15 118.8(4) . .
C13 C14 C15 128.5(4) . .
F4 C15 F6 108.0(4) . .
F4 C15 F5 107.3(3) . .
F6 C15 F5 105.0(4) . .
F4 C15 C14 111.4(3) . .
F6 C15 C14 112.3(3) . .
F5 C15 C14 112.5(4) . .
C16 O5 C18 117.3(4) . .
O4 C16 O5 122.3(4) . .
O4 C16 C17 124.9(4) . .
O5 C16 C17 112.7(4) . .
O5 C18 C19 107.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os C2 1.851(4) .
Os C1 1.901(4) .
Os N3 2.065(3) .
Os N4 2.076(3) .
Os N2 2.083(3) .
Os O3 2.139(3) .
O1 C1 1.137(5) .
O2 C2 1.146(5) .
N1 N2 1.344(4) .
N1 C4 1.345(5) .
N2 C6 1.372(5) .
N3 C11 1.347(5) .
N3 C7 1.350(5) .
N4 N5 1.352(4) .
N4 C12 1.364(5) .
N5 C14 1.351(5) .
C3 F3 1.340(5) .
C3 F2 1.340(5) .
C3 F1 1.343(5) .
C3 C4 1.490(5) .
C4 C5 1.391(5) .
C5 C6 1.373(5) .
C6 C7 1.468(5) .
C7 C8 1.381(5) .
C8 C9 1.390(5) .
C9 C10 1.378(6) .
C10 C11 1.387(6) .
C11 C12 1.463(6) .
C12 C13 1.384(5) .
C13 C14 1.368(6) .
C14 C15 1.488(6) .
C15 F4 1.325(5) .
C15 F6 1.336(5) .
C15 F5 1.344(5) .
O4 C16 1.212(6) .
O5 C16 1.324(5) .
O5 C18 1.454(5) .
C16 C17 1.491(7) .
C18 C19 1.508(7) .
