Influence of Metal Coordination and Light Irradiation on Hierarchical Self-Assembly Processes
Kartha, Kalathil K.; Allampally, Naveen Kumar; Politi, Antiope T.; Prabhu, Deepak Dayanandan; Ouchi, Hayato; Albuquerque, Rodrigo Q.; Yagai, Shiki; Fernandez, Gustavo; Chemical Science  (2019) –; doi:10.1039/C8SC03875A

data_1550098
_publ_section_title
;
 Influence of Metal Coordination and Light Irradiation on Hierarchical
 Self-Assembly Processes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03875A
_journal_year                    2019
_chemical_formula_moiety         'C48 H52 Cl2 N8 O8 Pd, 2(C2 H3 N)'
_chemical_formula_sum            'C52 H58 Cl2 N10 O8 Pd'
_chemical_formula_weight         1128.38
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-30 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                73.8340(8)
_cell_angle_beta                 68.4900(8)
_cell_angle_gamma                74.6210(9)
_cell_formula_units_Z            1
_cell_length_a                   10.6996(3)
_cell_length_b                   11.6143(4)
_cell_length_c                   11.6936(4)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      4.03
_cell_volume                     1276.66(7)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_publication_material  BRUKER_SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXLS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Bruker_D8QUEST_KAPPA_PHOTON100
_diffrn_measurement_method       OMEGA_and_PHI_SCANS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21146
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.473
_diffrn_reflns_theta_min         4.031
_diffrn_source                   micro_source_ImuS
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.375
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0454P)^2^+1.2422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5013
_reflns_number_total             5026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03875a2.cif
_cod_data_source_block           SCO5F1centro_a
_cod_database_code               1550098
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.361
_shelx_estimated_absorpt_t_max   0.759
_shelx_res_checksum              89453