Construction of two novel borotungstates modified by different ligands connected with single/double bridges
Wang, Shuo; Yu, Kai; Wang, Bo; Wang, Lu; Wang, Chun-Xiao; Zhang, He; Wang, Chun-Mei; Zhou, Baibin; New J. Chem. 40 (2016) 7011–; doi:10.1039/C6NJ00155F

data_7055604
_publ_section_title
;
 Construction of two novel borotungstates modified by different ligands
 connected with single/double bridges
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              7011
_journal_paper_doi               10.1039/C6NJ00155F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C65 H65 B Cl Cu2 N14 O41.50 W12'
_chemical_formula_sum            'C65 H65 B Cl Cu2 N14 O41.5 W12'
_chemical_formula_weight         4085.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-29 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.814(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.58(2)
_cell_length_b                   19.477(9)
_cell_length_c                   18.724(8)
_cell_measurement_reflns_used    70903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.13
_cell_volume                     17341(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0571
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69679
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    16.454
_exptl_absorpt_correction_T_max  0.037
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14824
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.338
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         21198
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0464P)^2^+2926.1797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                16721
_reflns_number_total             21198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00155f2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055604--7055605.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C65 H65 B Cl Cu2 N14 O41.50 W12'
_cod_database_code               7055604