#------------------------------------------------------------------------------
#$Date: 2016-04-05 15:56:02 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181520 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/30/1543033.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_1543033
loop_
_publ_author_name
'Pan, Long'
'Xu, Meng-Ying'
'Feng, Li-Juan'
'Chen, Qi'
'He, Yu-Jian'
'Han, Bao-Hang'
_publ_section_title
;
 Conjugated microporous polycarbazole containing
 tris(2-phenylpyridine)iridium(iii) complexes: phosphorescence, porosity,
 and heterogeneous organic photocatalysis
;
_journal_issue                   12
_journal_name_full               'Polym. Chem.'
_journal_page_first              2299
_journal_paper_doi               10.1039/C5PY01955A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C69 H45 Ir N6'
_chemical_formula_weight         1150.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1k93wv
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.825(3)
_cell_length_b                   22.825(3)
_cell_length_c                   22.825(3)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.55
_cell_volume                     11891(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1160
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            173778
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.6833
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.166
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1150P)²+56.8914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                3186
_reflns_number_total             4585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01955a2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_cell_volume        11891(2)
_cod_database_code               1543033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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
Ir1 Ir 0.105264(11) 0.105264(11) 0.105264(11) 0.0339(2) Uani 1 3 d S
N1 N 0.1407(3) 0.0387(3) 0.0498(3) 0.0412(13) Uani 1 1 d .
C11 C 0.1780(3) 0.1452(3) 0.0756(3) 0.0368(15) Uani 1 1 d .
C6 C 0.2129(3) 0.1120(3) 0.0379(3) 0.0418(16) Uani 1 1 d .
N2 N 0.2751(3) 0.2753(3) 0.0954(3) 0.0521(17) Uani 1 1 d .
C5 C 0.1166(4) -0.0135(3) 0.0394(4) 0.0501(19) Uani 1 1 d .
H5 H 0.0829 -0.0240 0.0598 0.060 Uiso 1 1 calc R
C1 C 0.1900(3) 0.0539(3) 0.0221(3) 0.0433(16) Uani 1 1 d .
C9 C 0.2547(4) 0.2198(3) 0.0752(3) 0.0475(18) Uani 1 1 d .
C21 C 0.2051(6) 0.4418(5) 0.0907(5) 0.086(3) Uani 1 1 d .
H21 H 0.1907 0.4799 0.0900 0.103 Uiso 1 1 calc R
C13 C 0.3279(4) 0.2845(4) 0.1263(4) 0.052(2) Uani 1 1 d .
C23 C 0.1922(4) 0.3410(4) 0.0662(4) 0.064(2) Uani 1 1 d .
H23 H 0.1697 0.3115 0.0494 0.077 Uiso 1 1 calc R
C8 C 0.2897(4) 0.1854(4) 0.0384(4) 0.062(2) Uani 1 1 d .
H8 H 0.3268 0.1982 0.0271 0.074 Uiso 1 1 calc R
C18 C 0.3323(4) 0.3448(4) 0.1389(4) 0.053(2) Uani 1 1 d .
C24 C 0.2457(4) 0.3285(3) 0.0914(4) 0.0484(18) Uani 1 1 d .
C4 C 0.1396(4) -0.0524(4) -0.0002(4) 0.060(2) Uani 1 1 d .
H4 H 0.1223 -0.0889 -0.0060 0.073 Uiso 1 1 calc R
C19 C 0.2800(4) 0.3717(4) 0.1176(4) 0.052(2) Uani 1 1 d .
C16 C 0.4232(5) 0.3253(6) 0.1874(5) 0.079(3) Uani 1 1 d .
H16 H 0.4565 0.3385 0.2068 0.095 Uiso 1 1 calc R
C22 C 0.1729(5) 0.3982(4) 0.0662(5) 0.072(3) Uani 1 1 d .
H22 H 0.1370 0.4071 0.0492 0.086 Uiso 1 1 calc R
C7 C 0.2682(4) 0.1325(4) 0.0191(4) 0.062(2) Uani 1 1 d .
H7 H 0.2904 0.1098 -0.0065 0.074 Uiso 1 1 calc R
C17 C 0.3823(5) 0.3639(5) 0.1700(5) 0.073(3) Uani 1 1 d .
H17 H 0.3869 0.4035 0.1784 0.087 Uiso 1 1 calc R
C2 C 0.2144(4) 0.0162(4) -0.0195(4) 0.056(2) Uani 1 1 d .
H2 H 0.2483 0.0270 -0.0394 0.067 Uiso 1 1 calc R
C10 C 0.1999(3) 0.2005(3) 0.0934(3) 0.0412(16) Uani 1 1 d .
H10 H 0.1773 0.2242 0.1176 0.049 Uiso 1 1 calc R
C20 C 0.2600(5) 0.4307(4) 0.1171(4) 0.064(3) Uani 1 1 d .
H20 H 0.2821 0.4607 0.1335 0.077 Uiso 1 1 calc R
C3 C 0.1884(5) -0.0365(4) -0.0308(4) 0.064(2) Uani 1 1 d .
H3 H 0.2039 -0.0614 -0.0592 0.077 Uiso 1 1 calc R
C15 C 0.4160(5) 0.2638(6) 0.1763(5) 0.081(3) Uani 1 1 d .
H15 H 0.4437 0.2374 0.1904 0.097 Uiso 1 1 calc R
C14 C 0.3688(4) 0.2436(4) 0.1452(4) 0.062(2) Uani 1 1 d .
H14 H 0.3643 0.2040 0.1370 0.075 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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5PY01955A 2016
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
C11 Ir1 C11 93.2(3) 5 .
C11 Ir1 C11 93.2(3) 5 9
C11 Ir1 C11 93.2(3) . 9
C11 Ir1 N1 79.1(3) 5 5
C11 Ir1 N1 94.5(2) . 5
C11 Ir1 N1 169.4(3) 9 5
C11 Ir1 N1 169.4(3) 5 .
C11 Ir1 N1 79.1(3) . .
C11 Ir1 N1 94.5(2) 9 .
N1 Ir1 N1 94.1(2) 5 .
C11 Ir1 N1 94.5(2) 5 9
C11 Ir1 N1 169.4(3) . 9
C11 Ir1 N1 79.1(3) 9 9
N1 Ir1 N1 94.1(2) 5 9
N1 Ir1 N1 94.1(2) . 9
C1 N1 C5 119.6(7) . .
C1 N1 Ir1 114.5(5) . .
C5 N1 Ir1 125.8(6) . .
C6 C11 C10 117.3(7) . .
C6 C11 Ir1 115.6(5) . .
C10 C11 Ir1 126.8(5) . .
C11 C6 C7 121.2(7) . .
C11 C6 C1 116.0(7) . .
C7 C6 C1 122.7(7) . .
C24 N2 C13 108.3(7) . .
C24 N2 C9 126.7(7) . .
C13 N2 C9 124.9(7) . .
N1 C5 C4 122.5(8) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N1 C1 C2 119.9(7) . .
N1 C1 C6 114.6(6) . .
C2 C1 C6 125.5(7) . .
C10 C9 C8 121.1(7) . .
C10 C9 N2 118.6(7) . .
C8 C9 N2 120.3(7) . .
C22 C21 C20 121.6(11) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C14 C13 C18 123.0(8) . .
C14 C13 N2 129.0(8) . .
C18 C13 N2 108.0(8) . .
C24 C23 C22 118.6(9) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C7 C8 C9 118.7(8) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C13 C18 C17 117.5(9) . .
C13 C18 C19 106.9(7) . .
C17 C18 C19 135.5(9) . .
C23 C24 C19 122.0(8) . .
C23 C24 N2 129.3(8) . .
C19 C24 N2 108.6(8) . .
C5 C4 C3 118.6(8) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C24 C19 C20 119.0(9) . .
C24 C19 C18 108.1(8) . .
C20 C19 C18 132.8(9) . .
C17 C16 C15 120.6(10) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C21 C22 C23 121.4(11) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C8 C7 C6 120.8(8) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C16 C17 C18 120.5(11) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C3 C2 C1 119.9(8) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C9 C10 C11 121.0(7) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C19 C20 C21 117.3(9) . .
C19 C20 H20 121.3 . .
C21 C20 H20 121.3 . .
C2 C3 C4 119.4(8) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C14 C15 C16 120.6(11) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C14 C13 117.7(10) . .
C15 C14 H14 121.2 . .
C13 C14 H14 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C11 2.011(7) 5
Ir1 C11 2.011(7) .
Ir1 C11 2.011(7) 9
Ir1 N1 2.136(6) 5
Ir1 N1 2.136(6) .
Ir1 N1 2.136(6) 9
N1 C1 1.337(10) .
N1 C5 1.335(10) .
C11 C6 1.396(10) .
C11 C10 1.417(10) .
C6 C7 1.413(11) .
C6 C1 1.471(10) .
N2 C24 1.390(11) .
N2 C13 1.411(11) .
N2 C9 1.426(10) .
C5 C4 1.371(12) .
C5 H5 0.9300 .
C1 C2 1.395(11) .
C9 C10 1.389(11) .
C9 C8 1.401(12) .
C21 C22 1.357(16) .
C21 C20 1.414(17) .
C21 H21 0.9300 .
C13 C14 1.389(13) .
C13 C18 1.408(12) .
C23 C24 1.381(12) .
C23 C22 1.377(13) .
C23 H23 0.9300 .
C8 C7 1.377(12) .
C8 H8 0.9300 .
C18 C17 1.412(13) .
C18 C19 1.427(13) .
C24 C19 1.393(12) .
C4 C3 1.365(13) .
C4 H4 0.9300 .
C19 C20 1.422(13) .
C16 C17 1.344(16) .
C16 C15 1.435(17) .
C16 H16 0.9300 .
C22 H22 0.9300 .
C7 H7 0.9300 .
C17 H17 0.9300 .
C2 C3 1.368(12) .
C2 H2 0.9300 .
C10 H10 0.9300 .
C20 H20 0.9300 .
C3 H3 0.9300 .
C15 C14 1.371(15) .
C15 H15 0.9300 .
C14 H14 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 636.6 161.1
2 0.000 0.500 0.000 636.7 161.2
3 0.500 0.500 0.500 636.7 163.1
4 0.500 0.000 1.000 636.6 161.1
