Coordination environments and π-conjugation in dense lithium coordination polymers
Tominaka, Satoshi; Yeung, Hamish H.-M.; Henke, Sebastian; Cheetham, Anthony K.; CrystEngComm 18 (2016) 398–; doi:10.1039/C5CE01658D

data_7223756
_publ_section_title
;
 Coordination environments and \p-conjugation in dense lithium
 coordination polymers
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              398
_journal_paper_doi               10.1039/C5CE01658D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C16 H7 Li O6'
_chemical_formula_sum            'C16 H7 Li O6'
_chemical_formula_weight         302.16
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Heat-sensitive'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-17 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.680(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1681(4)
_cell_length_b                   10.6558(5)
_cell_length_c                   14.7002(7)
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3850
_cell_measurement_theta_min      5.1490
_cell_volume                     1252.98(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega   33.00   58.00   1.0000    1.9800
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 25

  2 omega   48.00   76.00   1.0000    1.9800
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   30.0000 28

  3 omega   19.00   44.00   1.0000    1.9800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 25

  4 omega  -24.00    3.00   1.0000    1.9800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 27

  5 omega  -42.00   18.00   1.0000    7.9200
omega____ theta____ kappa____ phi______ frames
    -      -54.7500    0.0000   90.0000 60

  6 omega    7.00   78.00   1.0000    7.9200
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -99.0000  -90.0000 71

  7 omega   75.00  126.00   1.0000    7.9200
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  -90.0000 51

  8 omega   76.00  102.00   1.0000    7.9200
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   30.0000 26

  9 omega  -14.00   63.00   1.0000    7.9200
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -37.0000  -90.0000 77

 10 omega   39.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  150.0000 31

 11 omega  144.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000    0.0000 34

 12 omega   38.00  130.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000    0.0000 92

 13 omega   60.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -90.0000 29

 14 omega   43.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -30.0000 28

 15 omega   43.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -90.0000 26

 16 omega   36.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   90.0000 28

 17 omega   36.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -60.0000 50

 18 omega   53.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   60.0000 30

 19 omega   40.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -60.0000 37

 20 omega   41.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -112.0000  -19.0000 45

 21 omega   41.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 26

 22 omega   41.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  120.0000 27

 23 omega   45.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -180.0000 25

 24 omega   35.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -60.0000 28

 25 omega   39.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -180.0000 25

 26 omega   38.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -120.0000 25

 27 omega   38.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000    0.0000 33

 28 omega   36.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1007518000
_diffrn_orient_matrix_UB_12      0.0492911000
_diffrn_orient_matrix_UB_13      -0.0931432000
_diffrn_orient_matrix_UB_21      0.0367410000
_diffrn_orient_matrix_UB_22      -0.1224635000
_diffrn_orient_matrix_UB_23      -0.0480421000
_diffrn_orient_matrix_UB_31      -0.1598341000
_diffrn_orient_matrix_UB_32      -0.0591555000
_diffrn_orient_matrix_UB_33      0.0216230000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5094
_diffrn_reflns_theta_full        70.68
_diffrn_reflns_theta_max         70.68
_diffrn_reflns_theta_min         5.16
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.1601
_exptl_crystal_size_mid          0.1359
_exptl_crystal_size_min          0.0713
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.1922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                2065
_reflns_number_total             2369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           Li-H-aqdc_RT
_cod_original_cell_volume        1252.98(10)
_cod_database_code               7223756
_chemical_oxdiff_formula         'C16 O6 Li1 H5'
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'