Solvent effect-driven assembly of W/Cu/S cluster-based coordination polymers from the cluster precursor [Et4N][Tp*WS3(CuBr)3] and CuCN: isolation, structures and enhanced NLO responses.
Liu, Quan; Ren, Zhi-Gang; Deng, Li; Zhang, Wen-Hua; Zhao, Xin; Sun, Zhen-Rong; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 44 (2015) 130–137; doi:10.1039/c4dt02725f

data_7032786
_publ_section_title
;
 Solvent effect-driven assembly of W/Cu/S cluster-based coordination
 polymers from the cluster precursor [Et4N][Tp*WS3(CuBr)3] and CuCN:
 isolation, structures and enhanced NLO responses.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              130
_journal_page_last               137
_journal_paper_doi               10.1039/c4dt02725f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H29 B Cu4 N10 O S3 W'
_chemical_formula_sum            'C21 H29 B Cu4 N10 O S3 W'
_chemical_formula_weight         982.54
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-12-01 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.866(6)
_cell_length_b                   10.387(2)
_cell_length_c                   13.906(3)
_cell_measurement_reflns_used    12192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.0082
_cell_volume                     4313.9(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15572
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.767
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.2515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.918
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+10.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                3508
_reflns_number_total             4152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02725f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7032785--7032788.cif.'
_cod_original_cell_volume        4313.7(15)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7032786
_publcif_datablock.id            {52f35d5f-e6d8-41c1-bc9d-45c6b10389d3}