Peculiarities of styryl dyes of the benzoselenazole series crystal packings and their influence on solid phase [2 + 2] photocycloaddition reaction with single crystal retention
Kuz'mina, Lyudmila G.; Vedernikov, Artem I.; Howard, Judith A. K.; Bezzubov, Stanislav I.; Alfimov, Michael V.; Gromov, Sergey P.; CrystEngComm 18 (2016) 7506–; doi:10.1039/C6CE01426G

data_7226325
_publ_section_title
;
 Peculiarities of styryl dyes of the benzoselenazole series crystal
 packings and their influence on solid phase [2 + 2] photocycloaddition
 reaction with single crystal retention
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7506
_journal_paper_doi               10.1039/C6CE01426G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'I3, C19 H20 N O2 Se'
_chemical_formula_sum            'C19 H20 I3 N O2 Se'
_chemical_formula_weight         754.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2015-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-17 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.775(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2110(3)
_cell_length_b                   14.7644(3)
_cell_length_c                   21.0641(4)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2.3
_cell_volume                     4478.89(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'CCD SMART-6'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51154
_diffrn_reflns_theta_full        29.9987
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    5.825
_exptl_absorpt_correction_T_max  0.7594
_exptl_absorpt_correction_T_min  0.1389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.2363
_exptl_crystal_description       prism
_exptl_crystal_F_000             2790.6784
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.5308
_refine_diff_density_min         -1.1671
_refine_diff_density_rms         0.2559
_refine_ls_d_res_high            0.7108
_refine_ls_d_res_low             14.4016
_refine_ls_goodness_of_fit_ref   0.8934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     474
_refine_ls_number_reflns         13042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.8934
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0543
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                9196
_reflns_number_total             13042
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6ce01426g1.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
Adding full bibliography for 7226322--7226329.cif.

2017-03-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(I3), 2(C19 H20 N O2 Se)'
_cod_original_formula_sum        'C38 H40 I6 N2 O4 Se2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1508.10
_cod_database_code               7226325
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C18a(H18c,H18d)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C14(H14), C9(H9), C8(H8), C5(H5), C17a(H17a),
 C16a(H16a), C15a(H15a), C14a(H14a), C9a(H9a), C8a(H8a), C5a(H5a), C2(H2),
 C3(H3), C2a(H2a), C3a(H3a)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C19(H19a,H19b,H19c), C10a(H10d,H10e,
 H10f), C11a(H11d,H11e,H11f), C19a(H19d,H19e,H19f)
;
_olex2_submission_special_instructions 'No special instructions were received'