Synthesis, characterization and aggregation induced enhanced emission properties of tetraaryl pyrazole decorated cyclophosphazenes
Vanga Mukundam; Kunchala Dhanunjayarao; Ramesh Mamidala; Krishnan Venkatasubbaiah; Journal of Materials Chemistry C 4 (2016) 3523–3530; doi:10.1039/C6TC00909C

data_7234683
_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         'C78 H54 N7 O6 P3, 0.5(H2 O), C4 H8 O2'
_chemical_formula_sum            'C82 H63 N7 O8.5 P3'
_chemical_formula_weight         1375.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.2940(10)
_cell_angle_beta                 89.5010(10)
_cell_angle_gamma                80.5230(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6054(3)
_cell_length_b                   17.2285(4)
_cell_length_c                   18.9581(5)
_cell_measurement_reflns_used    7058
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.29
_cell_volume                     3649.95(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46528
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         14371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0705
_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/[\s^2^(Fo^2^)+(0.1653P)^2^+0.0832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2620
_reflns_number_gt                8647
_reflns_number_total             14371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3523.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C164 H124 N14 O17 P6'
_cod_original_formula_weight         2748.59
_cod_original_formula_moiety         'C164 H124 N14 O17 P6'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3649.95(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234683