Solution process for the synthesis of the “high-pressure” phase CoMoO4 and X-ray single crystal resolution
Livage, Carine; Hynaux, Amélie; Marrot, Jérôme; Nogues, Marc; Férey, Gérard; Journal of Materials Chemistry 12 (2002) 1423–; doi:10.1039/b110760g

data_7205001
_publ_section_title
;
 Solution process for the synthesis of the &#x201C;high-pressure&#x201D;
 phase CoMoO4 and X-ray single crystal resolution
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1423
_journal_paper_doi               10.1039/b110760g
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Co Mo O4'
_chemical_formula_weight         218.87
_chemical_name_common            CoMoO4-II
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.521(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.6598(7)
_cell_length_b                   5.6862(9)
_cell_length_c                   4.9159(7)
_cell_measurement_temperature    296(2)
_cell_volume                     130.25(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       '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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            893
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    10.964
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.384
_refine_ls_extinction_coef       0.0621(71)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_obs          0.0270
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0687
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          305
_reflns_number_total             349
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110760g.txt
_cod_data_source_block           am75sa
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7205001