Gfp chromophore integrated conjugated microporous polymers: Topological and ESPT effect on emission properties
Singh, Ashish; Samanta, Debabrata; Boro, Mrinal; Maji, Tapas Kumar; Chemical Communications  (2019) –; doi:10.1039/C9CC00357F

data_7122942
_publ_section_title
;
 Gfp chromophore integrated conjugated microporous polymers: Topological
 and ESPT effect on emission properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00357F
_journal_year                    2019
_chemical_formula_moiety         'C17 H11 I3 N2 O2'
_chemical_formula_sum            'C17 H11 I3 N2 O2'
_chemical_formula_weight         655.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc20m3nf
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-03 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.072(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.971(3)
_cell_length_b                   6.4819(7)
_cell_length_c                   22.778(2)
_cell_measurement_reflns_used    62931
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.78
_cell_volume                     3806.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62931
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    4.938
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2416.0
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.335
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0621P)^2^+25.8716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3135
_reflns_number_total             3630
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9cc00357f2.cif
_cod_data_source_block           o-HBDI-I3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3806.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7122942