The syntheses and characterizations of molybdenum(vi) complexes with catechol and 2,3-dihydroxynaphthalene, and the structure-effect relationship in their in vitro anticancer activities.
Feng, Jun; Lu, Xiao-Ming; Wang, Guo; Du, Shi-Zhen; Cheng, Yi-Feng; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8697–8702; doi:10.1039/c2dt30395g

data_7019438
_publ_section_title
;
 The syntheses and characterizations of molybdenum(vi) complexes with
 catechol and 2,3-dihydroxynaphthalene, and the structure-effect
 relationship in their in vitro anticancer activities.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8697
_journal_page_last               8702
_journal_paper_doi               10.1039/c2dt30395g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
4(C9 H14 Mo N2 O5), 4(C3 H12 N2), 2(C0.8 H2 O0.2)
;
_chemical_formula_sum            'C24.8 H54 Mo2 N8 O10.2'
_chemical_formula_weight         819.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.168(2)
_cell_angle_beta                 91.3540(10)
_cell_angle_gamma                90.0950(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3739(10)
_cell_length_b                   12.4797(11)
_cell_length_c                   13.2237(15)
_cell_measurement_reflns_used    3158
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.047
_cell_measurement_theta_min      2.432
_cell_volume                     1847.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9119
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.9103
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             849
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.871
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0778
_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^)+(0.1296P)^2^+3.9864P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                3724
_reflns_number_total             6266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30395g.txt
_cod_data_source_block           100201G
_cod_original_formula_sum        'C24.80 H54 Mo2 N8 O10.20'
_cod_database_code               7019438