Synthesis, properties and structural characterization of an intermolecular photosensitive complex: (HGly-Gly)3PMo12O40·4H2O
Han, Zhengbo; Wang, Enbo; Luan, Guoyou; Li, Yangguang; Zhang, Hong; Duan, Yingbo; Hu, Changwen; Hu, Ninghai; Journal of Materials Chemistry 12 (2002) 1169–; doi:10.1039/b107225k

data_7216610
_publ_section_title
;
 Synthesis, properties and structural characterization of an
 intermolecular photosensitive complex: (HGly-Gly)3PMo12O40&#x00B7;4H2O
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1169
_journal_paper_doi               10.1039/b107225k
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C12 H35 Mo12 N6 O53 P'
_chemical_formula_weight         2293.71
_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
_cell_angle_alpha                100.13(3)
_cell_angle_beta                 102.79(3)
_cell_angle_gamma                100.41(3)
_cell_formula_units_Z            2
_cell_length_a                   12.455(3)
_cell_length_b                   13.057(3)
_cell_length_c                   16.840(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.64
_cell_measurement_theta_min      4.97
_cell_volume                     2559.3(11)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10661
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  0.43173
_exptl_absorpt_correction_T_min  0.38697
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'SHELXTL Reference Manual, Siemens Industrial Automation,Inc., 1994'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.976
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         8977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.176
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+4.0479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0982
_refine_ls_wR_factor_obs         0.0955
_reflns_number_observed          7285
_reflns_number_total             8977
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107225k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+4.0479P] 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^)+(0.0500P)^2^+4.0479P] 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        2559.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216610