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_7223757
_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         'C14 H10 Li2 O6'
_chemical_formula_sum            'C14 H10 Li2 O6'
_chemical_formula_weight         288.10
_chemical_name_systematic        'Dilithium 1,5-dihydroxyanthraquinone'
_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                 95.073(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0703(3)
_cell_length_b                   5.1497(2)
_cell_length_c                   14.7759(5)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      67.5890
_cell_measurement_theta_min      5.4580
_cell_volume                     611.68(4)
_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      121(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   39.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -1.4687  178.0000  -60.0000 46

  2 omega   35.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -1.4687  178.0000 -120.0000 38

  3 omega   36.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        1.4687   57.0000 -180.0000 25

  4 omega   36.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        1.4687  178.0000   90.0000 56

  5 omega  -84.00  -39.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -61.0000   30.0000 45

  6 omega  -40.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -86.0000  142.7899 30

  7 omega -129.00  -45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -61.0000  150.0000 84

  8 omega  -85.00   19.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844   61.0000   30.0000 104

  9 omega   -3.00   22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844   45.0000    0.0000 25

 10 omega  -64.00  -23.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844   45.0000    0.0000 41

 11 omega  -65.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -61.0000 -180.0000 37

 12 omega -128.00  -93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -61.0000 -180.0000 35

 13 omega  -96.00   25.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844   77.0000 -150.0000 121

 14 omega  -49.00    3.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844   61.0000  150.0000 52

 15 omega -101.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  125.0000  -60.0000 39

 16 omega  -90.00  -53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844   61.0000  150.0000 37

 17 omega   63.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.4844   45.0000 -150.0000 51

 18 omega   39.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.4844  -30.0000  -30.0000 25

 19 omega  123.00  169.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -21.0000 -150.0000 46

 20 omega  127.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   43.0000 -120.0000 49

 21 omega   80.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   43.0000 -120.0000 35

 22 omega   91.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   43.0000   90.0000 44

 23 omega   51.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000  -90.0000 32

 24 omega  112.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -21.0000  150.0000 65

 25 omega   43.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000  -30.0000 31

 26 omega   28.00   57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000  -90.0000 29

 27 omega   30.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000  -60.0000 38

 28 omega   74.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   54.0000  120.0000 45

 29 omega   56.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   17.8799 64

 30 omega   26.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000  -60.0000 60

 31 omega  127.00  172.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  104.0000   60.0000 45

 32 omega   36.00   79.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -54.0000 -180.0000 43

 33 omega   77.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   43.0000  -90.0000 45

 34 omega   82.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   65.0000  -90.0000 40

 35 omega   28.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000   90.0000 44

 36 omega   48.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -54.0000  -90.0000 28

 37 omega   27.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000  120.0000 43

 38 omega   75.00  161.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   54.0000   60.0000 86

 39 omega   68.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   43.0000 -180.0000 67

 40 omega   28.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000   60.0000 33

 41 omega   51.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -54.0000   60.0000 25

 42 omega   26.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000    0.0000 57

 43 omega  128.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   43.0000 -150.0000 43

 44 omega  -82.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -1.4687  -77.0000 -120.0000 121

 45 omega  -51.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -1.4687   37.0000    0.0000 129

 46 omega  -33.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        1.4687   57.0000   60.0000 108

 47 omega -136.00  -15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -77.0000  -90.0000 121

 48 omega -136.00  -15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -77.0000 -120.0000 121

 49 omega -130.00  -21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -61.0000   90.0000 109

 50 omega  -69.00   26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844   30.0000 -180.0000 95

 51 omega -122.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  125.0000 -180.0000 104

 52 omega -136.00  -15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -77.0000   60.0000 121

 53 omega -136.00  -15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -55.4844  -77.0000    0.0000 121

 54 omega   15.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.4844   77.0000    0.0000 121

 55 omega   15.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.4844   77.0000 -120.0000 121

 56 omega   -3.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.4844 -125.0000 -180.0000 99

 57 omega   14.00  133.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.4844   45.0000  -30.0000 119

 58 omega   73.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       55.4844  125.0000   30.0000 63

 59 omega   74.00  137.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   54.0000  -90.0000 63

 60 omega   26.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000 -150.0000 61

 61 omega   69.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   60.0000 109

 62 omega   69.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -60.0000 109

 63 omega   74.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   54.0000  150.0000 104

 64 omega   69.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -180.0000 109

 65 omega   74.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   65.0000   30.0000 104

 66 omega   26.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000    0.0000 61

 67 omega   69.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -30.0000 109

 68 omega   79.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  104.0000  -90.0000 99

 69 omega   74.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   65.0000 -150.0000 16
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1421061000
_diffrn_orient_matrix_UB_12      0.1629321000
_diffrn_orient_matrix_UB_13      0.0339387000
_diffrn_orient_matrix_UB_21      0.0227248000
_diffrn_orient_matrix_UB_22      0.2034375000
_diffrn_orient_matrix_UB_23      -0.0743343000
_diffrn_orient_matrix_UB_31      -0.1264482000
_diffrn_orient_matrix_UB_32      -0.1466790000
_diffrn_orient_matrix_UB_33      -0.0655168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7318
_diffrn_reflns_theta_full        67.88
_diffrn_reflns_theta_max         67.88
_diffrn_reflns_theta_min         5.50
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.843
_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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.1954
_exptl_crystal_size_mid          0.1792
_exptl_crystal_size_min          0.1761
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0428P)^2^+0.2787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                1065
_reflns_number_total             1111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           3_Li2-15dhaq_120K
_cod_database_code               7223757
_chemical_oxdiff_formula         'Li2 C14 O6 H8'
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'