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_4121147
_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         'C12 H12 Mo N2 O3'
_chemical_formula_sum            'C12 H12 Mo N2 O3'
_chemical_formula_weight         328.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.296(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.7772(7)
_cell_length_b                   15.242(3)
_cell_length_c                   20.400(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1169.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7995
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                1539
_reflns_number_total             1933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4077556_si_002.cif
_cod_data_source_block           xz4-67a
_cod_original_cell_volume        1169.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4121147