A new synthetic approach to functionalize oxomolybdenum complexes
Chen, Baokuan; Lin, Zhengguo; Wang, Bo; Feng, Xiao; Fan, Linyuan; Yang, Song; Huang, Xianqiang; Hu, Changwen; CrystEngComm 15 (2013) 7410–; doi:10.1039/c3ce40994e

data_7210584
_publ_section_title
;
 A new synthetic approach to functionalize oxomolybdenum complexes
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7410
_journal_paper_doi               10.1039/c3ce40994e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C30 H36 Mo3 N12 O9'
_chemical_formula_sum            'C30 H36 Mo3 N12 O9'
_chemical_formula_weight         996.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.994(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6874(7)
_cell_length_b                   18.8238(14)
_cell_length_c                   10.3652(6)
_cell_measurement_reflns_used    1398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5084
_cell_measurement_theta_min      2.8117
_cell_volume                     1841.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.8138
_exptl_absorpt_correction_T_min  0.7387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2005)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brock
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     866
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3686
_reflns_number_total             5070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40994e.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7210584