Crystal Structure and Catalytic Behavior in Olefin Epoxidation of a One-Dimensional Tungsten Oxide/Bipyridine Hybrid.
Amarante, Tatiana R.; Antunes, Margarida M.; Valente, Anabela A.; Paz, Filipe A Almeida; Pillinger, Martyn; Gonçalves, Isabel S; Inorganic chemistry 54 (2015) 9690–9703; doi:10.1021/acs.inorgchem.5b00928

data_4343532
_publ_section_title
;
 Crystal Structure and Catalytic Behavior in Olefin Epoxidation of a
 One-Dimensional Tungsten Oxide/Bipyridine Hybrid.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9690
_journal_page_last               9703
_journal_paper_doi               10.1021/acs.inorgchem.5b00928
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C10 H8 N2 O5 W'
_chemical_formula_sum            'C10 H8 N2 O5 W'
_chemical_formula_weight         420.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '16 March 2015'
_audit_creation_method           'Manual editing plus PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 91.851(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2509(6)
_cell_length_b                   12.5514(11)
_cell_length_c                   13.6903(12)
_cell_measurement_reflns_used    9568
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.98
_cell_volume                     1073.55(17)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14503
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.336
_diffrn_reflns_theta_min         3.541
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS V2012/1 (Bruker AXS Inc.) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_description       Needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.2638
_exptl_transmission_factor_min   0.1683
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1967
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0054P)^2^+10.1229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1627
_reflns_number_total             1967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00928_si_002.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343532.cif.
;
_cod_database_code               4343532
_shelx_estimated_absorpt_t_min   0.200
_shelx_estimated_absorpt_t_max   0.672
_shelxl_version_number           2014/6
_shelx_res_checksum              2156
_shelx_hkl_checksum              19275