Conformer-dependent self-assembly metallacycles with photo-reversible response
Li, Mengqi; Chen, Li-Jun; Zhang, Zhipeng; Luo, Qianfu; Yang, Hai-Bo; Tian, He; Zhu, Weihong; Chemical Science  (2019) –; doi:10.1039/C9SC00757A

data_1550777
_publ_section_title
;
 Conformer-dependent self-assembly metallacycles with photo-reversible
 response
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00757A
_journal_year                    2019
_chemical_formula_sum            'C34 H20.25 N6 O0.12 S4'
_chemical_formula_weight         643.05
_chemical_name_systematic        p-py
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-11 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.3746(6)
_cell_length_b                   8.0807(2)
_cell_length_c                   22.6746(6)
_cell_measurement_reflns_used    6884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9430
_cell_measurement_theta_min      4.1100
_cell_volume                     5931.9(2)
_computing_cell_refinement
; 
'Wed Jun 22 02:01:06 2016' 
;
_computing_data_collection
; 
'Wed Jun 22 02:01:06 2016' 
;
_computing_data_reduction
; 
'Wed Jun 22 02:01:06 2016' 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1688
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.260
_diffrn_reflns_theta_min         3.899
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Wed Jun 22 02:01:06 2016' 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description
; 
'Wed Jun 22 02:01:06 2016' 
;
_exptl_crystal_F_000             2650
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0829P)^2^+7.4587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4540
_reflns_number_total             5795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00757a2.cif
_cod_data_source_block           shelx
_cod_database_code               1550777
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.510
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              50251