The crystal structure of poly[(μ 3-imidazolato-κ 3 N:N:N′)(tetrahydrofuran- κ 1 O)lithium(I)], C7H11LiN2O
Zapf, Ludwig; Finze, Maik; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1007–1009; doi:10.1515/ncrs-2021-0192

data_8104651
_publ_section_title
;
 The crystal structure of poly[(\m 3-imidazolato-\k 3
 N:N:N&#x2032;)(tetrahydrofuran- \k 1 O)lithium(I)], C7H11LiN2O
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1007
_journal_page_last               1009
_journal_paper_doi               10.1515/ncrs-2021-0192
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C7 H11 Li N2 O'
_chemical_formula_sum            'C7 H11 Li N2 O'
_chemical_formula_weight         146.12
_chemical_name_systematic
;
poly[(\m~3~imidazolato-\k^3^N:N:N')(tetrahydrofuran-\k^1^O)lithium(\I)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.754(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9067(1)
_cell_length_b                   8.6975(1)
_cell_length_c                   10.2398(1)
_cell_measurement_reflns_used    11985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2510
_cell_measurement_theta_min      5.1190
_cell_volume                     770.491(15)
_computing_cell_refinement
'CrysAlisPro 1.171.41.89a (Rigaku OD, 2019) [1]'
_computing_data_collection
'CrysAlisPro 1.171.41.89a (Rigaku OD, 2019) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.41.89a (Rigaku OD, 2019) [1]'
_computing_molecular_graphics
'Diamond 4.5.1 (Brandenburg, 1999, Crystal Impact GbR, Bonn, Germany) [4]'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014) [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        74.482
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_min         5.112
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0537P)^2^+0.1810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1466
_reflns_number_total             1581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0192_suppl.cif
_cod_data_source_block           LuZa043_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104651
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.940
_oxdiff_exptl_absorpt_empirical_full_min 0.709
_oxdiff_exptl_absorpt_empirical_full_max 1.608
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;