μ-Glycine-<i>O</i>:<i>O</i>'-di-μ-oxo-bis[(glycinato-<i>N</i>,<i>O</i>)oxomolybdenum(V)]
Liu, Guang; Liu, Jian; Wei, Yong-Ge; Liu, Qun; Zhang, Shi-Wei; Acta Crystallographica Section C 56 (2000) 822–823; doi:10.1107/S0108270100006466

data_2011088
_publ_section_title
\m-Glycine-<i>O</i>:<i>O</i>'-di-\m-oxo-bis[(glycinato-<i>N</i>,<i>O</i>)oxomolybdenum(V)]
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              822
_journal_page_last               823
_journal_paper_doi               10.1107/S0108270100006466
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mo2 O2 (C2 H4 NO2 )2 (O)2 (C2 H5 NO2 )]'
_chemical_formula_moiety         'C6 H13 Mo2 N3 O10'
_chemical_formula_structural     '[MoO(C~2~H~4~O~2~N)]~2~O~2~(C~2~H~5~O~2~N)'
_chemical_formula_sum            'C12 H26 Mo4 N6 O20'
_chemical_formula_weight         479.075
_chemical_name_common            'molybdenum(V) glycinate'
_chemical_name_systematic
;
Di-\m-O-\m-2-aminoacetate-bis[(2-aminoacetate-N,O)oxo-molybdenum(V)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.15(3)
_cell_angle_beta                 82.08(3)
_cell_angle_gamma                86.08(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7300(10)
_cell_length_b                   10.213(2)
_cell_length_c                   12.232(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5
_cell_volume                     657.9(2)
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1990)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  AFC6S
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0254
_diffrn_reflns_av_sigmaI/netI    .0434
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4009
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  .675
_exptl_absorpt_correction_T_min  .602
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(Coppens et al., 1965)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .641
_refine_diff_density_min         -2.012
_refine_ls_extinction_method     'none '
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          .0353
_refine_ls_R_factor_gt           .0313
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.8169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0864
_reflns_number_gt                3455
_reflns_number_total             3811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1289.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi scan' changed to
'psi-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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.8169P] 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^)+(0.0367P)^2^+0.8169P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011088
_cod_database_fobs_code          2011088