A sextuple-decker heteroleptic phthalocyanine heterometallic samarium‒cadmium complex with crystal structure and nonlinear optical properties in solution and gel glass
Liu, Chao; Yang, Wei; Wang, Jingjing; Ding, Xu; Ren, Huimin; Chen, Yuxiang; Xie, Zheng; Sun, Tingting; Jiang, Jianzhuang; Dalton Transactions  (2021) –; doi:10.1039/D1DT02963K

data_7708484
_publ_section_title
;
 A sextuple-decker heteroleptic phthalocyanine heterometallic
 samarium--cadmium complex with crystal structure and nonlinear optical
 properties in solution and gel glass
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02963K
_journal_year                    2021
_chemical_formula_sum            'C272 H256 Cd3 N48 O16 Sm2'
_chemical_formula_weight         5091.13
_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.3851(5)
_cell_length_b                   19.3851(5)
_cell_length_c                   32.6490(15)
_cell_measurement_reflns_used    3231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.7830
_cell_measurement_theta_min      4.6320
_cell_volume                     12268.9(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21722
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         3.497
_exptl_absorpt_coefficient_mu    6.167
_exptl_absorpt_correction_T_max  0.5778
_exptl_absorpt_correction_T_min  0.3721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 1637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         10417
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1166P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                5873
_reflns_number_total             10417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02963k2.cif
_cod_data_source_block           beike-lc-3_sq
_cod_original_cell_volume        12268.9(8)
_cod_database_code               7708484
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.578
_shelx_res_checksum              72625
_shelx_fab_checksum              19235