Direct laser writing of poly(phenylene vinylene) on poly(barrelene)
Tang, Tang; Ahumada, Guillermo; Bielawski, Christopher W.; Polymer Chemistry 11 (2020) 5437–5443; doi:10.1039/D0PY00869A

data_1558655
_publ_section_title
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 Direct laser writing of poly(phenylene vinylene) on poly(barrelene)
;
_journal_issue                   34
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5437
_journal_page_last               5443
_journal_paper_doi               10.1039/D0PY00869A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C16 H16 Cl2 Rh2'
_chemical_formula_sum            'C16 H16 Cl2 Rh2'
_chemical_formula_weight         485.01
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-19 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.758(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.747(3)
_cell_length_b                   11.263(3)
_cell_length_c                   12.692(4)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      25.3
_cell_volume                     1498.4(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.0
_diffrn_detector_type            'Rigaku Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7893
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.283
_diffrn_reflns_theta_min         7.266
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    20.964
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan'
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_description       Prism
_exptl_crystal_F_000             944
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2263
_reflns_number_total             2574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00869a4.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 1558655.cif.

 Adding full bibliography for 1558655.cif.
;
_cod_database_code               1558655
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.420
_shelx_estimated_absorpt_t_min   0.102
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C2A(H2A), C3A(H3A), C1A(H1A), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C1(H1), C2(H2), C7A(H7A), C8A(H8A), C7(H7), C8(H8)
;
_shelx_res_checksum              78192
_olex2_diffrn_ambient_temperature_device
'Rigaku Low-Temperature Gas Spray Cooler low-temperature'
_olex2_submission_special_instructions 'No special instructions were received'