Mixed-Valence and Neutral Framework Inorganic−Organic Hybrid Materials: Synthesis, Characterization, and Magnetic Properties of [{Co(N(CH)4N)}(V2O5)2] and [{Co(N(CH)4N)}V2O6]
Khan, M. Ishaque; Yohannes, Elizabeth; Golub, Vladimir O.; O'Connor, Charles J.; Doedens, Robert J.; Chemistry of Materials 19 (2007) 4890–; doi:10.1021/cm071415n

data_4001404
_publ_section_title
;
 Mixed-Valence and Neutral Framework Inorganic&#x2212;Organic Hybrid
 Materials:&#x00A0; Synthesis, Characterization, and Magnetic Properties
 of [{Co(N(CH)4N)}(V2O5)2] and [{Co(N(CH)4N)}V2O6]
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4890
_journal_paper_doi               10.1021/cm071415n
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C4 H4 Co N2 O6 V2'
_chemical_formula_weight         336.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2524(8)
_cell_length_b                   11.5653(9)
_cell_length_c                   7.4719(6)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.25
_cell_volume                     885.96(12)
_computing_cell_refinement       'Bruker SAINT'
_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      163(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '25s frames at 0.3 deg omega increments'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8449
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'computed via SADABS'
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.30
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_refine_diff_density_max         0.350
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1092
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_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                1024
_reflns_number_total             1092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071415n-file002.cif
_cod_data_source_block           isk60
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               4001404