#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/46/7234682.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_7234682
loop_
_publ_author_name
'Vanga Mukundam'
'Kunchala Dhanunjayarao'
'Ramesh Mamidala'
'Krishnan Venkatasubbaiah'
_publ_section_title
;
 Synthesis, characterization and aggregation induced enhanced emission
 properties of tetraaryl pyrazole decorated cyclophosphazenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3523
_journal_page_last               3530
_journal_paper_doi               10.1039/C6TC00909C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C28 H22 N2 O'
_chemical_formula_sum            'C28 H22 N2 O'
_chemical_formula_weight         402.48
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4128(2)
_cell_length_b                   10.2247(2)
_cell_length_c                   22.8025(6)
_cell_measurement_reflns_used    3562
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.67
_cell_volume                     2194.58(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35656
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       0.038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                3273
_reflns_number_total             5470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3523.cif
_cod_data_source_block           kv_pzome_1r_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7234682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
O1 O 0.1817(2) 0.56299(16) -0.09514(7) 0.0814(5) Uani 1 1 d . . .
N1 N 0.33063(18) 1.13122(17) 0.12133(7) 0.0512(4) Uani 1 1 d . . .
N2 N 0.26576(18) 1.05800(17) 0.16355(7) 0.0540(5) Uani 1 1 d . . .
C28 C 0.1198(4) 0.5894(3) -0.15046(12) 0.0914(9) Uani 1 1 d . . .
H28A H 0.0264 0.6252 -0.1450 0.137 Uiso 1 1 calc R . .
H28B H 0.1133 0.5098 -0.1726 0.137 Uiso 1 1 calc R . .
H28C H 0.1776 0.6512 -0.1713 0.137 Uiso 1 1 calc R . .
C25 C 0.1931(2) 0.6645(2) -0.05638(10) 0.0573(6) Uani 1 1 d . . .
C24 C 0.2580(3) 0.6349(2) -0.00346(11) 0.0624(6) Uani 1 1 d . . .
H24 H 0.2914 0.5506 0.0033 0.075 Uiso 1 1 calc R . .
C23 C 0.2734(2) 0.7290(2) 0.03921(10) 0.0551(6) Uani 1 1 d . . .
H23 H 0.3162 0.7072 0.0746 0.066 Uiso 1 1 calc R . .
C22 C 0.2263(2) 0.8558(2) 0.03025(9) 0.0477(5) Uani 1 1 d . . .
C2 C 0.2528(2) 0.9569(2) 0.07511(9) 0.0498(5) Uani 1 1 d . . .
C3 C 0.3247(2) 1.07327(19) 0.06730(9) 0.0484(5) Uani 1 1 d . . .
C10 C 0.4028(2) 1.2483(2) 0.13924(9) 0.0517(5) Uani 1 1 d . . .
C11 C 0.5406(2) 1.2708(2) 0.12175(10) 0.0621(6) Uani 1 1 d . . .
H11 H 0.5869 1.2111 0.0976 0.075 Uiso 1 1 calc R . .
C12 C 0.6092(3) 1.3821(3) 0.14014(12) 0.0757(7) Uani 1 1 d . . .
H12 H 0.7022 1.3979 0.1283 0.091 Uiso 1 1 calc R . .
C13 C 0.5414(4) 1.4700(3) 0.17578(13) 0.0813(8) Uani 1 1 d . . .
H13 H 0.5887 1.5449 0.1882 0.098 Uiso 1 1 calc R . .
C26 C 0.1436(2) 0.7886(2) -0.06551(10) 0.0586(6) Uani 1 1 d . . .
H26 H 0.0989 0.8096 -0.1006 0.070 Uiso 1 1 calc R . .
C27 C 0.1602(2) 0.8835(2) -0.02247(10) 0.0562(5) Uani 1 1 d . . .
H27 H 0.1260 0.9675 -0.0292 0.067 Uiso 1 1 calc R . .
C1 C 0.2180(2) 0.9523(2) 0.13534(9) 0.0511(5) Uani 1 1 d . . .
C16 C 0.1443(2) 0.8486(2) 0.16838(9) 0.0535(5) Uani 1 1 d . . .
C21 C 0.0273(3) 0.7844(3) 0.14491(12) 0.0704(7) Uani 1 1 d . . .
H21 H -0.0067 0.8072 0.1080 0.084 Uiso 1 1 calc R . .
C20 C -0.0381(3) 0.6867(3) 0.17670(16) 0.0895(9) Uani 1 1 d . . .
H20 H -0.1156 0.6433 0.1606 0.107 Uiso 1 1 calc R . .
C19 C 0.0081(4) 0.6525(3) 0.23098(15) 0.0924(10) Uani 1 1 d . . .
H19 H -0.0384 0.5875 0.2521 0.111 Uiso 1 1 calc R . .
C18 C 0.1247(4) 0.7152(3) 0.25449(12) 0.0866(8) Uani 1 1 d . . .
H18 H 0.1580 0.6917 0.2914 0.104 Uiso 1 1 calc R . .
C17 C 0.1917(3) 0.8124(3) 0.22344(11) 0.0683(6) Uani 1 1 d . . .
H17 H 0.2700 0.8544 0.2397 0.082 Uiso 1 1 calc R . .
C14 C 0.4035(3) 1.4480(3) 0.19321(11) 0.0773(8) Uani 1 1 d . . .
H14 H 0.3574 1.5085 0.2170 0.093 Uiso 1 1 calc R . .
C15 C 0.3330(3) 1.3352(2) 0.17534(10) 0.0642(6) Uani 1 1 d . . .
H15 H 0.2404 1.3188 0.1875 0.077 Uiso 1 1 calc R . .
C4 C 0.3840(2) 1.13078(19) 0.01317(9) 0.0483(5) Uani 1 1 d . . .
C5 C 0.4655(2) 1.0537(2) -0.02386(10) 0.0549(5) Uani 1 1 d . . .
H5 H 0.4822 0.9667 -0.0142 0.066 Uiso 1 1 calc R . .
C6 C 0.5218(2) 1.1043(2) -0.07462(11) 0.0612(6) Uani 1 1 d . . .
H6 H 0.5759 1.0513 -0.0991 0.073 Uiso 1 1 calc R . .
C7 C 0.4985(2) 1.2325(2) -0.08937(10) 0.0608(6) Uani 1 1 d . . .
H7 H 0.5383 1.2671 -0.1233 0.073 Uiso 1 1 calc R . .
C8 C 0.4164(3) 1.3092(3) -0.05374(11) 0.0676(7) Uani 1 1 d . . .
H8 H 0.3992 1.3958 -0.0639 0.081 Uiso 1 1 calc R . .
C9 C 0.3586(3) 1.2591(2) -0.00275(10) 0.0607(6) Uani 1 1 d . . .
H9 H 0.3023 1.3120 0.0210 0.073 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'
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
C25 O1 C28 117.6(2) . .
N2 N1 C3 112.30(16) . .
N2 N1 C10 117.96(16) . .
C3 N1 C10 129.54(17) . .
C1 N2 N1 104.77(16) . .
O1 C28 H28A 109.5 . .
O1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O1 C25 C26 125.4(2) . .
O1 C25 C24 115.6(2) . .
C26 C25 C24 119.0(2) . .
C23 C24 C25 120.6(2) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C23 C22 121.1(2) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C27 C22 C23 117.6(2) . .
C27 C22 C2 122.35(19) . .
C23 C22 C2 119.96(19) . .
C3 C2 C1 105.53(18) . .
C3 C2 C22 126.67(18) . .
C1 C2 C22 127.70(19) . .
N1 C3 C2 106.09(17) . .
N1 C3 C4 124.37(18) . .
C2 C3 C4 129.53(19) . .
C11 C10 C15 121.0(2) . .
C11 C10 N1 120.2(2) . .
C15 C10 N1 118.83(19) . .
C12 C11 C10 119.6(2) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C13 C12 C11 120.3(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.2(3) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C25 C26 C27 120.1(2) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C22 C27 C26 121.5(2) . .
C22 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
N2 C1 C2 111.30(19) . .
N2 C1 C16 119.62(19) . .
C2 C1 C16 129.0(2) . .
C17 C16 C21 118.6(2) . .
C17 C16 C1 120.3(2) . .
C21 C16 C1 121.1(2) . .
C20 C21 C16 119.6(3) . .
C20 C21 H21 120.2 . .
C16 C21 H21 120.2 . .
C19 C20 C21 121.6(3) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C20 C19 C18 119.3(3) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C17 C18 C19 120.1(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C17 C16 120.9(3) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C13 C14 C15 120.1(3) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C10 C15 C14 118.8(2) . .
C10 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C9 C4 C5 118.4(2) . .
C9 C4 C3 122.13(19) . .
C5 C4 C3 119.47(18) . .
C6 C5 C4 120.8(2) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C7 C6 C5 120.3(2) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C6 119.5(2) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 120.7(2) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C4 120.3(2) . .
C8 C9 H9 119.9 . .
C4 C9 H9 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C25 1.367(3) .
O1 C28 1.416(3) .
N1 N2 1.364(2) .
N1 C3 1.368(3) .
N1 C10 1.436(3) .
N2 C1 1.336(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C25 C26 1.368(3) .
C25 C24 1.386(3) .
C24 C23 1.377(3) .
C24 H24 0.9300 .
C23 C22 1.385(3) .
C23 H23 0.9300 .
C22 C27 1.383(3) .
C22 C2 1.475(3) .
C2 C3 1.380(3) .
C2 C1 1.413(3) .
C3 C4 1.477(3) .
C10 C11 1.376(3) .
C10 C15 1.378(3) .
C11 C12 1.374(3) .
C11 H11 0.9300 .
C12 C13 1.370(4) .
C12 H12 0.9300 .
C13 C14 1.376(4) .
C13 H13 0.9300 .
C26 C27 1.388(3) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C1 C16 1.474(3) .
C16 C17 1.383(3) .
C16 C21 1.389(3) .
C21 C20 1.379(4) .
C21 H21 0.9300 .
C20 C19 1.358(4) .
C20 H20 0.9300 .
C19 C18 1.380(4) .
C19 H19 0.9300 .
C18 C17 1.373(4) .
C18 H18 0.9300 .
C17 H17 0.9300 .
C14 C15 1.391(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C4 C9 1.382(3) .
C4 C5 1.386(3) .
C5 C6 1.374(3) .
C5 H5 0.9300 .
C6 C7 1.371(3) .
C6 H6 0.9300 .
C7 C8 1.368(3) .
C7 H7 0.9300 .
C8 C9 1.382(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 132560874
