Spontaneous Assembly of a Polymeric Helicate of Sodium with LVO2 Units Forming the Strand: Photoinduced Transformation into a Mixed-Valence Product
Subodh Kanti Dutta; Satyabrata Samanta; Suman Mukhopadhyay; Pannee Burckel; A. Alan Pinkerton; Muktimoy Chaudhury; Inorganic Chemistry 41 (2002) 2946–2952; doi:10.1021/ic011311t

data_4318032
_publ_contact_author_address
;
Department of Chemistry
University Of Toledo
Toledo, Ohio 43606
USA
;
_publ_contact_author_email       apinker@uoft02.utoledo.edu
_publ_contact_author_fax         '(419) 530-4033'
_publ_contact_author_name        'Dr. A. Alan Pinkerton'
_publ_section_title
;
 Spontaneous Assembly of a Polymeric Helicate of Sodium with LVO2 Units
 Forming the Strand: Photoinduced Transformation into a Mixed-Valence
 Product
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2946
_journal_page_last               2952
_journal_paper_doi               10.1021/ic011311t
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C9 H12 N2 Na O5 S2 V'
_chemical_formula_weight         366.26
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 101.02(3)
_cell_angle_gamma                90.000(19)
_cell_formula_units_Z            4
_cell_length_a                   16.0051(16)
_cell_length_b                   6.1422(11)
_cell_length_c                   14.728(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     1421.2(4)
_computing_cell_refinement       CAD4_(Enraf_Nonius,_1990)
_computing_data_collection       CAD4_(Enraf_Nonius,_1977)
_computing_data_reduction        Process_MolEN_(Fair,_1990)
_computing_molecular_graphics    Bruker_SHELXTL
_computing_publication_material  Bruker_SHELXTL
_computing_structure_refinement  SHELXL-97_(Sheldrick,_1997)
_computing_structure_solution    MULTAN_(Main,_1980)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3184
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        +3.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.3361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2393
_reflns_number_total             3062
_reflns_threshold_expression     >3\s(I)
_cod_data_source_file            ic011311t.cif
_cod_data_source_block           vna
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4318032