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_7234945
_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_moiety
'C25 H28 B Cu3 N9 S3 W, 1.5(C1.50 H3.50 N0.50 O0.50)'
_chemical_formula_sum            'C28 H35 B Cu3 N10 O S3 W'
_chemical_formula_weight         1009.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_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                   19.161(3)
_cell_length_b                   22.823(4)
_cell_length_c                   19.486(3)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.53
_cell_volume                     8521(2)
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40376
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.737
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         10.477
_refine_diff_density_min         -4.344
_refine_diff_density_rms         0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9749
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+83.7051P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5972
_reflns_number_total             9749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00439d2.cif
_cod_data_source_block           CPX4
_cod_database_code               7234945
_publcif_datablock.id            {91ec3bf9-bef2-473a-98ac-e38e7b06959c}
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.812
_shelxl_version_number           2013-2
_shelx_res_checksum              13638
_shelx_fab_checksum              82968