Sn(ii) induced concentration dependent dynamic to static excimer conversion of a conjugated naphthalene derivative.
Adhikari, Susanta; Mandal, Sandip; Ghosh, Avijit; Guria, Subhajit; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14388–14393; doi:10.1039/c5dt02146d

data_7035734
_publ_section_title
;
 Sn(ii) induced concentration dependent dynamic to static excimer
 conversion of a conjugated naphthalene derivative.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14388
_journal_page_last               14393
_journal_paper_doi               10.1039/c5dt02146d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C29 H22 N2 O'
_chemical_formula_weight         414.51
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-19 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.592(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.662(10)
_cell_length_b                   16.526(9)
_cell_length_c                   7.599(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2199(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15358
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.129
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0650
_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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                1915
_reflns_number_total             3938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02146d2.cif
_cod_data_source_block           cu
_cod_depositor_comments
;
Adding full bibliography for 7035734.cif.'

2018-01-23
Z value and formula changed. The original are fully absurd
                 miguel
;
_cod_original_formula_sum        'C H N O'
_cod_original_formula_units_Z    44
_cod_original_formula_weight     43.03
_cod_database_code               7035734