Assembly of two cluster-based coordination polymers with good NLO performance from one NLO-inactive precursor cluster [Et4N][Tp*W(μ3‒S)3(CuCl)3]
Chen, Xi; Li, Hong-Xi; Zhang, Zhi-Yuan; Xu, Cheng; Hou, Kai-Peng; Zhou, Li-Kuan; Lang, Jian-Ping; Sun, Zhen-Rong; CrystEngComm 14 (2012) 4027–; doi:10.1039/c2ce25143d

data_7208000
_publ_section_title
;
 Assembly of two cluster-based coordination polymers with good NLO
 performance from one NLO-inactive precursor cluster
 [Et4N][Tp*W(\m3--S)3(CuCl)3]
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              4027
_journal_paper_doi               10.1039/c2ce25143d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C17 H22 B Cu3 N8 S5 W), C4 H10 O'
_chemical_formula_sum            'C38 H54 B2 Cu6 N16 O S10 W2'
_chemical_formula_weight         1842.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.25(3)
_cell_angle_beta                 70.91(3)
_cell_angle_gamma                67.35(3)
_cell_formula_units_Z            1
_cell_length_a                   10.603(2)
_cell_length_b                   12.390(3)
_cell_length_c                   12.774(3)
_cell_measurement_temperature    223(2)
_cell_volume                     1461.7(7)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13232
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.460
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       constr
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.629
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.631
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                5257
_reflns_number_total             6722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25143d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C38 H54 B2 Cu6 N16 O S10 W2 '
_cod_database_code               7208000