The Hydrothermal and Structural Chemistry of Oxovanadium-Arylphosphonate Networks and Frameworks
Wayne Ouellette; Guangbin Wang; Hongxue Liu; Gordon T. Yee; Charles J. O'Connor; Jon Zubieta; Inorganic Chemistry 48 (2009) 953–963; doi:10.1021/ic801450m

data_4301276
_publ_contact_author_address
;Department of Chemistry
111 College Place
Syracuse University
Syracuse, NY 13244    
;
_publ_contact_author_name        'Jon Zubieta'
_publ_section_title
;
The Hydrothermal and Structural Chemistry of Oxovanadium-Arylphosphonate
Networks and Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              953
_journal_page_last               963
_journal_paper_doi               10.1021/ic801450m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C1.5 H4.13 F0.25 O3.06 P0.5 V0.5'
_chemical_formula_weight         116.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.0716(7)
_cell_length_b                   10.1515(10)
_cell_length_c                   10.0344(10)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.85
_cell_volume                     720.34(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      90(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX CCD area detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_av_R_equivalents  0.0500
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.7405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (SHELDRICK, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
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_refine_diff_density_max         0.463
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0637
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+2.5019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                863
_reflns_number_total             1022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801450m_si_005_5.cif
_cod_data_source_block
pmma_[V2F(OH)(H2O)3(L4)]_._2.25H2O_(5_._2.25H2O)_Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C1.50 H4.13 F0.25 O3.06 P0.50 V0.50'
_cod_database_code               4301276