Tetraaqua-1κ<i>O</i>,2κ^3^<i>O</i>-(μ-2,4-dinitrophenolato-1κ^2^<i>O</i>^1^,<i>O</i>^2^:2κ<i>O</i>^1^)(2,4-dinitrophenolato-1κ^2^<i>O</i>^1^,<i>O</i>^2^)dilithium(I): a dinuclear lithium(I) complex
Kim, Eun-Ju; Kim, Chong-Hyeak; Yun, Sock-Sung; Acta Crystallographica Section C 63 (2007) m427–m429; doi:10.1107/S0108270107037651

data_2016174
_publ_section_title
;Tetraaqua-1\k<i>O</i>,2\k^3^<i>O</i>-(\m-2,4-dinitrophenolato-1\k^2^<i>O</i>^1^,<i>O</i>^2^:2\k<i>O</i>^1^)(2,4-dinitrophenolato-1\k^2^<i>O</i>^1^,<i>O</i>^2^)dilithium(I):
 a dinuclear lithium(I) complex
;
_journal_coeditor_code           SQ3089
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m427
_journal_page_last               m429
_journal_paper_doi               10.1107/S0108270107037651
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Li2 (C6 H3 N2 O5)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H14 Li2 N4 O14'
_chemical_formula_sum            'C12 H14 Li2 N4 O14'
_chemical_formula_weight         452.15
_chemical_name_systematic
;
Tetraaqua-1\kO,2\k^3^O-(\m-2,4-dinitrophenolato-1\k^2^O^1^,O^2^:2\kO^1^)\
(2,4-dinitrophenolato-1\k^2^O^1^,O^2^)dilithium(I)
;
_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
_cell_angle_alpha                76.733(2)
_cell_angle_beta                 79.565(2)
_cell_angle_gamma                86.276(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3038(2)
_cell_length_b                   10.1267(3)
_cell_length_c                   11.2984(3)
_cell_measurement_reflns_used    6863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.47
_cell_volume                     909.16(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18045
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0613P)^2^+0.1182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                3497
_reflns_number_total             4473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3089.cif
_cod_data_source_block           I
_cod_database_code               2016174
_cod_database_fobs_code          2016174