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_7223755
_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_name_systematic        'Lithium anthraquinonedicarboxylate'
_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                 102.507(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0799(2)
_cell_length_b                   10.6463(2)
_cell_length_c                   14.6639(3)
_cell_measurement_reflns_used    14169
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0063
_cell_measurement_theta_min      3.0869
_cell_volume                     1231.47(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega   -1.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000    0.0000 26

  2 omega  -33.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   95.0000  -13.0000 36

  3 omega  -23.00   17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 40

  4 omega -116.00  -30.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  -90.0000 86

  5 omega  -68.00   -7.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500   57.0000 -180.0000 61

  6 omega   73.00   99.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -150.0000 26

  7 omega   81.00  127.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -       54.7500   95.0000  166.0000 46

  8 omega   74.00  116.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  -60.0000 42

  9 omega -147.00 -105.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000 -111.0000  -60.0000 42

 10 omega   44.00   88.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  150.0000 44

 11 omega   53.00   96.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000  -90.0000 43

 12 omega   58.00   86.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   90.0000 28

 13 omega   41.00   80.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -150.0000 39

 14 omega   46.00   74.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000    0.0000 28

 15 omega   39.00   82.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  120.0000 43

 16 omega   39.00   72.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   60.0000 33

 17 omega   86.00  144.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000    0.0000 58

 18 omega   46.00   71.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  120.0000 25

 19 omega   36.00   72.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 36

 20 omega   37.00   69.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -120.0000 32

 21 omega   37.00   62.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -90.0000 25

 22 omega   54.00   80.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -90.0000 26

 23 omega   44.00   84.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000 -150.0000 40

 24 omega   97.00  123.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000 -150.0000 26

 25 omega   45.00   91.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000   90.0000 46

 26 omega   38.00   64.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000    0.0000 26

 27 omega   98.00  124.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000    0.0000 26

 28 omega   37.00   62.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  120.0000 25

 29 omega   46.00   71.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -90.0000 25

 30 omega   86.00  112.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000    0.0000 26

 31 omega   35.00   72.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  150.0000 37

 32 omega  110.00  135.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -70.0000 -103.4428 25

 33 omega   63.00   88.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   30.0000 25

 34 omega  -25.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 69

 35 omega  -22.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 91

 36 omega -126.00  -23.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000 -180.0000 103

 37 omega -113.00  -18.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000 -150.0000 95

 38 omega -126.00  -23.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  -30.0000 103

 39 omega   33.00  124.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000   90.0000 91

 40 omega   33.00  124.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000    0.0000 91

 41 omega  -14.00   76.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000  -60.0000 90

 42 omega -146.00  -43.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000   60.0000 103

 43 omega -146.00  -43.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000    0.0000 103

 44 omega -146.00  -43.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000  -60.0000 103

 45 omega -146.00  -43.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000 -120.0000 103

 46 omega -146.00  -43.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000  120.0000 103

 47 omega   85.00  177.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000  150.0000 92

 48 omega   36.00   90.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -30.0000 54

 49 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -150.0000 100

 50 omega   36.00   90.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -120.0000 54

 51 omega   70.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -60.0000 108

 52 omega   35.00   72.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -180.0000 37

 53 omega   37.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000  150.0000 141

 54 omega   36.00   90.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   90.0000 54

 55 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   60.0000 100

 56 omega   82.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000 -150.0000 96

 57 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -30.0000 100

 58 omega  -20.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -105.0000  157.0000 67

 59 omega  -69.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 91

 60 omega -126.00  -23.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000 -150.0000 103

 61 omega -126.00  -23.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  120.0000 103

 62 omega -126.00  -23.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  -60.0000 103

 63 omega  -96.00    8.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -54.7500   95.0000  166.0000 104

 64 omega   23.00  126.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000   90.0000 103

 65 omega   23.00  126.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000   30.0000 103

 66 omega -146.00  -43.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000  -90.0000 103

 67 omega -146.00  -42.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -79.0000  177.7498 104

 68 omega -146.00  -43.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000 -150.0000 103

 69 omega -146.00  -43.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000   30.0000 103

 70 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   30.0000 100

 71 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  120.0000 100

 72 omega   37.00  149.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  -30.0000 112

 73 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -90.0000 100

 74 omega   37.00  149.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  150.0000 112

 75 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  150.0000 100

 76 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000    0.0000 100

 77 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -180.0000 100

 78 omega   37.00  149.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -150.0000 112

 79 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -60.0000 100

 80 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -120.0000 100

 81 omega   78.00  178.00   1.0000    2.2800
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   90.0000 100

 82 omega  -69.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000    0.0000 83
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1088223000
_diffrn_orient_matrix_UB_12      -0.0490349000
_diffrn_orient_matrix_UB_13      -0.0926405000
_diffrn_orient_matrix_UB_21      0.0228125000
_diffrn_orient_matrix_UB_22      0.1262135000
_diffrn_orient_matrix_UB_23      -0.0472132000
_diffrn_orient_matrix_UB_31      0.1604715000
_diffrn_orient_matrix_UB_32      -0.0510455000
_diffrn_orient_matrix_UB_33      -0.0278269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29952
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         5.18
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.855
_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_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.2714
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.1942
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0609P)^2^+0.2365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2170
_reflns_number_total             2333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           2_Li-H-aqdc_120K
_cod_database_code               7223755
_chemical_oxdiff_formula         'Li1 C16 O6 H7'
_reflns_odcompleteness_completeness 100.00
_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'