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_4001403
_publ_section_title
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 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 O10 V4'
_chemical_formula_weight         502.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   6.9965(3)
_cell_length_c                   11.4510(5)
_cell_measurement_reflns_used    5180
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_cell_volume                     1146.24(9)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '25s frames at 03 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  0.0396
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_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count n/a
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_exptl_absorpt_coefficient_mu    4.614
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'computed via SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
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_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.020)^2^+24.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                750
_reflns_number_total             758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071415n-file001.cif
_cod_data_source_block           isk53
_cod_depositor_comments
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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 'not measured' 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 
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_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4001403