Hydrothermal assembly and crystal structures of three novel open frameworks based on molybdenum(vi) oxides
Xu, Yan; Lu, Jianjiang; Goh, Ngoh K.; Journal of Materials Chemistry 9 (1999) 1599–; doi:10.1039/a901592b

data_7213044
_publ_section_title
;
 Hydrothermal assembly and crystal structures of three novel open
 frameworks based on molybdenum(vi) oxides
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1599
_journal_paper_doi               10.1039/a901592b
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C2 H5 Cu Mo N O4'
_chemical_formula_weight         266.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                100.716(12)
_cell_angle_beta                 101.521(15)
_cell_angle_gamma                112.50(3)
_cell_formula_units_Z            2
_cell_length_a                   5.568(2)
_cell_length_b                   6.829(2)
_cell_length_c                   9.2460(12)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      9.96
_cell_measurement_theta_min      2.35
_cell_volume                     304.60(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w 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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1804
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        4.54
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.487
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_obs          0.0254
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.3431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0606
_refine_ls_wR_factor_obs         0.0532
_reflns_number_observed          1218
_reflns_number_total             1379
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901592bsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.3431P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.3431P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        304.56(13)
_cod_database_code               7213044