The Role of Polar, Lamdba (Λ)-Shaped Building Units in Noncentrosymmetric Inorganic Structures
Martin D. Donakowski; Romain Gautier; Jeongho Yeon; Donald T. Moore; Juan C. Nino; P. Shiv Halasyamani; Kenneth R. Poeppelmeier; Journal of the American Chemical Society 134 (2012) 7679–7689; doi:10.1021/ja210984k

data_4117898
_publ_contact_author_address
;Department of Chemistry
Northwestern University
Evanston, Illinois 60208-3113
USA
;
_publ_contact_author_email       krp@northwestern.edu
_publ_contact_author_name        'Poeppelmeier, Kenneth'
_publ_contact_author_phone       '(708) 491-3505'
_publ_section_title
;
 The Role of Polar, Lamdba (\L)-Shaped Building Units in
 Noncentrosymmetric Inorganic Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7679
_journal_page_last               7689
_journal_paper_doi               10.1021/ja210984k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'Co H12 O6, F4 H2 O2 V'
_chemical_formula_sum            'Co F4 H14 O8 V'
_chemical_formula_weight         327.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-04-27 # Formatted by publCIF
;
_cell_angle_alpha                88.3476(14)
_cell_angle_beta                 88.2253(14)
_cell_angle_gamma                79.8519(14)
_cell_formula_units_Z            4
_cell_length_a                   6.4784(3)
_cell_length_b                   10.9958(4)
_cell_length_c                   14.0108(5)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.35
_cell_volume                     981.70(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20918
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  0.7358
_exptl_absorpt_correction_T_min  0.4837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face-Indexed Abs Corr applied in XPREP'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       platelet
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.3169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                5173
_reflns_number_total             5761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210984k_si_002.cif
_cod_data_source_block           CoVOF4_H2O_7
_cod_database_code               4117898