Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.
Fucci, Rosa; Vande Velde, Christophe M. L.; Faraday discussions 231 (2021) 97–111; doi:10.1039/d1fd00026h

data_1562418
_publ_section_title
;
 Strategic design and synthesis of star-shaped organic linkers for
 mesoporous MOFs.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              97
_journal_page_last               111
_journal_paper_doi               10.1039/d1fd00026h
_journal_volume                  231
_journal_year                    2021
_chemical_formula_moiety         'C7 H4 Cl N S'
_chemical_formula_sum            'C7 H4 Cl N S'
_chemical_formula_weight         169.62
_chemical_name_systematic        'Z-3-chloro-3-(2-thienyl)-2-propenenitrile '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8020(6)
_cell_length_b                   8.7244(10)
_cell_length_c                   15.0040(19)
_cell_measurement_reflns_used    5490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.46
_cell_measurement_theta_min      5.85
_cell_volume                     759.49(15)
_computing_cell_refinement       HKL3000
_computing_data_collection       'CrystalClear 2.0'
_computing_data_reduction        HKL3000
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXD 2013/2 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.739
_diffrn_measurement_device_type  'Rigaku RAPID II'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.780
_diffrn_reflns_Laue_measured_fraction_max 0.739
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2252
_diffrn_reflns_point_group_measured_fraction_full 0.703
_diffrn_reflns_point_group_measured_fraction_max 0.659
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         71.623
_diffrn_reflns_theta_min         5.867
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    6.328
_exptl_absorpt_correction_T_max  1.5235
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         980
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0510
_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^)+(0.1136P)^2^+0.3248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.483
_reflns_Friedel_fraction_full    0.585
_reflns_Friedel_fraction_max     0.539
_reflns_number_gt                918
_reflns_number_total             980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1fd00026h2.cif
_cod_data_source_block           s2nh2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1562413--1562418.cif.
;
_cod_database_code               1562418
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              30487