Supramolecularly cross-linked amphiphilic block copolymer assembly by the dipolar interaction of a merocyanine dye
Rajak, Aritra; Karan, Chandan Kumar; Theato, Patrick; Das, Anindita; Polymer Chemistry 11 (2020) 695–703; doi:10.1039/C9PY01492F

data_1552952
_publ_section_title
;
 Supramolecularly cross-linked amphiphilic block copolymer assembly by the
 dipolar interaction of a merocyanine dye
;
_journal_issue                   3
_journal_name_full               'Polymer Chemistry'
_journal_page_first              695
_journal_page_last               703
_journal_paper_doi               10.1039/C9PY01492F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C17 H21 N3 O5, C H2 Cl2'
_chemical_formula_sum            'C18 H23 Cl2 N3 O5'
_chemical_formula_weight         432.29
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-09-27 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.989(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6895(10)
_cell_length_b                   23.580(2)
_cell_length_c                   7.2918(7)
_cell_measurement_reflns_used    17289
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      23.405
_cell_measurement_theta_min      2.458
_cell_volume                     2002.3(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17289
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.405
_diffrn_reflns_theta_max         23.405
_diffrn_reflns_theta_min         2.458
_diffrn_source                   Micro-focus
_exptl_absorpt_coefficient_mu    0.359
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+6.6573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2296
_reflns_number_total             2907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9py01492f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 1552952.cif.

 Adding full bibliography for 1552952.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1552952
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              10824