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_7234944
_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         '2(C22 H26 B Cu3 N9 S3 W), C3 H7 N O'
_chemical_formula_sum            'C47 H59 B2 Cu6 N19 O S6 W2'
_chemical_formula_weight         1869.05
_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   mixed
_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            4
_cell_length_a                   19.2754(19)
_cell_length_b                   18.5717(18)
_cell_length_c                   19.6406(19)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_cell_volume                     7030.9(12)
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0544
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_min         1.096
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.261
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       prism
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8158
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+27.4088P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6664
_reflns_number_total             8158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00439d2.cif
_cod_data_source_block           CPX3
_cod_database_code               7234944
_publcif_datablock.id            {4e28baff-dbb4-4407-a54b-9b4036f79da8}
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.779
_shelxl_version_number           2013-2
_shelx_res_checksum              60830
_shelx_fab_checksum              63916