Extended Structure Design with Simple Molybdenum Oxide Building Blocks and Urea As a Directing Agent
Sandra J. Veen; Soumyajit Roy; Yaroslav Filinchuk; Dmitry Chernyshov; Andrei V. Petukhov; Marjan Versluijs-Helder; Alfred Broersma; Fouad Soulimani; Tom Visser; Willem K. Kegel; Inorganic Chemistry 47 (2008) 6863–6866; doi:10.1021/ic800444m

data_4305458
_publ_section_title
;
Extended Structure Design with Simple Molybdenum Oxide Building Blocks and
Urea As a Directing Agent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6863
_journal_page_last               6866
_journal_paper_doi               10.1021/ic800444m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C H4 Mo N2 O4'
_chemical_formula_weight         204.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 91.6093(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   7.57090(11)
_cell_length_b                   7.35570(10)
_cell_length_c                   12.99040(18)
_cell_measurement_temperature    100(2)
_cell_volume                     723.141(18)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_collection       'MAR345 control software (MAR, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2006)'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'MAR345 Image plate'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'Beamline BM1A, SNBL, ESRF, Grenoble, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72906
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9925
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2005)'
_exptl_crystal_density_diffrn    2.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0393P)^2^+5.3082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                1352
_reflns_number_total             1451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800444m-file004.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4305458