Syntheses, Crystal Structures, and Properties of Five New Transition Metal Molybdenum(VI) Selenites and Tellurites
Su-Yun Zhang; Hai-Long Jiang; Chuan-Fu Sun; Jiang-Gao Mao; Inorganic Chemistry 48 (2009) 11809–11820; doi:10.1021/ic901855x

data_4303893
_publ_section_title
;
Syntheses, Crystal Structures, and Properties of Five New Transition Metal
Molybdenum(VI) Selenites and Tellurites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11809
_journal_page_last               11820
_journal_paper_doi               10.1021/ic901855x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'H2 Co Mo O7 Se'
_chemical_formula_sum            'Co H2 Mo O7 Se'
_chemical_formula_weight         347.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                90.920(5)
_cell_angle_beta                 98.092(9)
_cell_angle_gamma                110.385(12)
_cell_formula_units_Z            2
_cell_length_a                   4.974(4)
_cell_length_b                   6.614(5)
_cell_length_c                   8.876(6)
_cell_measurement_reflns_used    798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      3.2941
_cell_volume                     270.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1700
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    12.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3292
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.240
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                794
_reflns_number_total             897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901855x_si_001_2.cif
_cod_data_source_block           Co(MoO3)(SeO3)(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        270.3(3)
_cod_original_formula_sum        'H2 Co Mo O7 Se'
_cod_database_code               4303893