From 1D Chain to 3D Network: A New Family of Inorganic-Organic Hybrid Semiconductors MO3(L)x (M = Mo, W; L = Organic Linker) Built on Perovskite-like Structure Modules
Xiao Zhang; Mehdi Hejazi; Suraj J. Thiagarajan; William R. Woerner; Debasis Banerjee; Thomas J. Emge; Wenqian Xu; Simon J. Teat; Qihan Gong; Ahmad Safari; Ronggui Yang; John B. Parise; Jing Li; Journal of the American Chemical Society 135 (2013) 17401–17407; doi:10.1021/ja4077556

data_4121149
_publ_section_title
;
 From 1D Chain to 3D Network: A New Family of Inorganic-Organic Hybrid
 Semiconductors MO3(L)x (M = Mo, W; L = Organic Linker) Built on
 Perovskite-like Structure Modules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17401
_journal_page_last               17407
_journal_paper_doi               10.1021/ja4077556
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C6 H6 N O3 W, 0.14(H2 O)'
_chemical_formula_sum            'C6 H6.28 N O3.14 W'
_chemical_formula_weight         326.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2546(3)
_cell_length_b                   5.2546(3)
_cell_length_c                   26.987(3)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.43
_cell_measurement_theta_min      3.02
_cell_volume                     745.13(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            3682
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    15.457
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.911
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.043
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         713
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0300P)^2^+2.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                660
_reflns_number_total             713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4077556_si_004.cif
_cod_data_source_block           xz2-30a
_cod_original_cell_volume        745.14(11)
_cod_database_code               4121149