Features of styryl dye crystal packings and their influence on [2 + 2] photocycloaddition reaction with single crystal retention
Kuz'mina, Lyudmila G.; Vedernikov, Artem I.; Howard, Judith A. K.; Alfimov, Michael V.; Gromov, Sergey P.; CrystEngComm 17 (2015) 4584–; doi:10.1039/C5CE00653H

data_7220485
_publ_section_title
;
 Features of styryl dye crystal packings and their influence on [2 + 2]
 photocycloaddition reaction with single crystal retention
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4584
_journal_paper_doi               10.1039/C5CE00653H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'I, C20 H22 N O3 S, 0.4(O)'
_chemical_formula_sum            'C20 H22 I N O3.4 S'
_chemical_formula_weight         489.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.449(10)
_cell_angle_beta                 103.752(11)
_cell_angle_gamma                105.623(10)
_cell_formula_units_Z            2
_cell_length_a                   7.484(5)
_cell_length_b                   10.197(7)
_cell_length_c                   14.512(10)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      2.37
_cell_volume                     1024.0(12)
_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      173.15
_diffrn_measured_fraction_theta_full 0.9696
_diffrn_measured_fraction_theta_max 0.9696
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9357
_diffrn_reflns_theta_full        26.9996
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.84352
_exptl_absorpt_correction_T_min  0.68431
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.5882
_exptl_crystal_description       plate
_exptl_crystal_F_000             490.0236
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.8092
_refine_diff_density_min         -0.9617
_refine_diff_density_rms         0.1015
_refine_ls_d_res_high            0.7828
_refine_ls_d_res_low             8.5984
_refine_ls_goodness_of_fit_ref   1.0314
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0314
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0301P)^2^+1.1149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3637
_reflns_number_total             4331
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ce00653h1.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7220483--7220487.cif.'
_cod_original_cell_volume        1024.1(12)
_cod_database_code               7220485
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: I1b(0.5) S1b(0.5) N1b(0.5) C10A(0.5) H10a(0.5) H10b(0.5) H10c(0.5)
 C10B(0.5) H10d(0.5) H10e(0.5) H10f(0.5) C12A(0.5) C13A(0.5) C14A(0.5)
 H14A(0.5) C15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5)
 H18a(0.5) H18b(0.5) H18c(0.5) O3A(0.5) C12B(0.5) C13B(0.5) C14B(0.5) H14B(0.5)
 C15B(0.5) C16B(0.5) H16B(0.5) C17B(0.5) H17B(0.5) C18B(0.5) H18d(0.5)
 H18e(0.5) H18f(0.5) O3B(0.5) H19c(0.5) H19d(0.5) H19a(0.5) H19b(0.5) O1W(0.4)
 I1a(0.5) N1a(0.5) S1a(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C19(H19c,H19d), C19(H19a,H19b)
3.b Me refined with riding coordinates:
 C10A(H10a,H10b,H10c), C10B(H10d,H10e,H10f), C11(H11a,H11b,H11c), C18A(H18a,
 H18b,H18c), C20(H20a,H20b,H20c)
3.c Me refined as rotating group:
 C18B(H18d,H18e,H18f)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C14A(H14A), C16A(H16A), C17A(H17A),
 C14B(H14B), C16B(H16B), C17B(H17B)
;
_olex2_submission_special_instructions 'No special instructions were received'