Isoreticular Tp*‒W‒Cu‒S cluster-based one-dimensional coordination polymers with an uncommon [Tp*WS3Cu2] + [Cu] combination and their third-order nonlinear optical properties
Liu, Quan; Xu, Hong-Juan; Yu, Li-Ce; Lu, Ming-Jie; Shang, Yan-Fang; Song, Ying-Lin; Zhang, Wen-Hua; Lang, Jian-Ping; CrystEngComm 21 (2019) 3343–; doi:10.1039/C9CE00439D

data_7234943
_publ_section_title
;
 Isoreticular Tp*--W--Cu--S cluster-based one-dimensional coordination
 polymers with an uncommon [Tp*WS3Cu2] + [Cu] combination and their
 third-order nonlinear optical properties
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3343
_journal_paper_doi               10.1039/C9CE00439D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C19 H24 B Cu3 N9 S3 W'
_chemical_formula_weight         859.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-19 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.223(2)
_cell_length_b                   19.574(3)
_cell_length_c                   19.197(3)
_cell_measurement_reflns_used    5726
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.34
_cell_volume                     5344.5(14)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12665
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.064
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.908
_exptl_absorpt_correction_T_max  0.4911
_exptl_absorpt_correction_T_min  0.3387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_description       prism
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.574
_refine_diff_density_min         -2.926
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3167
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0439
_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^)+(0.1000P)^2^+124.0792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2767
_reflns_number_total             3167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00439d2.cif
_cod_data_source_block           CPX2
_cod_original_cell_volume        5344.6(16)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7234943
_publcif_datablock.id            {39544c4d-e7cd-4718-afa5-b928b6c71c9d}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.491
_shelx_res_checksum              58054