Heteropolymolybdates of Phosphate, Phosphonate, and Phosphite Functionalized by Glycine
Ulrich Kortz; Jacqueline Vaissermann; René Thouvenot; Pierre Gouzerh; Inorganic Chemistry 42 (2003) 1135–1139; doi:10.1021/ic0261427

data_4313195
_publ_section_title
;
 Heteropolymolybdates of Phosphate, Phosphonate, and Phosphite
 Functionalized by Glycine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1135
_journal_page_last               1139
_journal_paper_doi               10.1021/ic0261427
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C6 H16 Mo6 N3 O27 P1 2- ,( k 1+)2, (H2O)8 '
_chemical_formula_sum            'C6 H32 K2 Mo6 N3 O35 P'
_chemical_formula_weight         1391.2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-11-19
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.092(3)
_cell_length_b                   20.696(2)
_cell_length_c                   12.199(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    191
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      15
_cell_volume                     3557.8(14)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      191
_diffrn_measurement_device       'Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  none
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4780
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        3.07
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.40
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.56
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.38
_refine_diff_density_min         -1.22
_refine_ls_extinction_coef       35
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.2369
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle. One overall
 isotropic thermal parameter refined.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3715
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.003924
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0472
_reflns_number_observed          3715
_reflns_number_total             4392
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic0261427_s1_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '191K' was changed to '191' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '191K' was changed
to '191' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3558(1)
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        ' C6 H32 K2 Mo6 N3 O35 P1 '
_cod_database_code               4313195