Self-Assembled, Iron-Functionalized Polyoxovanadate Alkoxide Clusters.
Li, Feng; VanGelder, Lauren E.; Brennessel, William W.; Matson, Ellen M.; Inorganic chemistry 55 (2016) 7332–7334; doi:10.1021/acs.inorgchem.6b01349

data_4348558
_publ_section_title
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 Self-Assembled, Iron-Functionalized Polyoxovanadate Alkoxide Clusters.
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_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7332
_journal_page_last               7334
_journal_paper_doi               10.1021/acs.inorgchem.6b01349
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C12 H36 Cl1.74 Fe1.74 O17.26 V4.26'
_chemical_formula_sum            'C12 H36 Cl1.74 Fe1.74 O17.26 V4.26'
_chemical_formula_weight         832.43
_chemical_name_common            matlf04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.1320(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6791(4)
_cell_length_b                   9.7647(4)
_cell_length_c                   15.2953(6)
_cell_measurement_reflns_used    4094
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      35.99
_cell_measurement_theta_min      2.49
_cell_volume                     1445.61(10)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33038
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        33.729
_diffrn_reflns_theta_max         36.309
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015a)'
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.8918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4593
_reflns_number_total             6961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01349_si_002.cif
_cod_data_source_block           matlf04
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348558
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.553
_shelx_estimated_absorpt_t_max   0.585
_shelx_res_checksum              88651
_shelx_hkl_checksum              90682