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_7223758
_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         'C7 H5 Li O3'
_chemical_formula_sum            'C7 H5 Li O3'
_chemical_formula_weight         144.05
_chemical_name_systematic        '1,5-Dihydroxyanthraquinone dilithium hydrate'
_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                 94.926(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0719(3)
_cell_length_b                   5.1821(2)
_cell_length_c                   14.8188(5)
_cell_measurement_reflns_used    2265
_cell_measurement_temperature    302
_cell_measurement_theta_max      70.4890
_cell_measurement_theta_min      5.4420
_cell_volume                     617.57(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      302
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega   34.00   60.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  -60.0000 26

  2 omega   11.00   38.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   60.0000 27

  3 omega   38.00   73.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -30.0000 35

  4 omega  -88.00  -29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  -30.0000 59

  5 omega  -92.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000    0.0000 49

  6 omega -119.00  -38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000  -90.0000 81

  7 omega    1.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500 -125.0000 -150.0000 51

  8 omega   75.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  -90.0000 31

  9 omega   91.00  121.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -180.0000 30

 10 omega   45.00   73.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  120.0000 28

 11 omega   42.00   71.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  150.0000 29

 12 omega   86.00  128.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -120.0000 42

 13 omega   46.00  111.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000    0.0000 65

 14 omega   42.00   87.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -30.0000 45

 15 omega   37.00   74.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -120.0000 37

 16 omega  107.00  176.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000 -120.0000 69

 17 omega   51.00   77.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000    0.0000 26

 18 omega   39.00   66.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -150.0000 27

 19 omega   40.00   65.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  150.0000 25

 20 omega   38.00   67.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000   90.0000 29

 21 omega   38.00   70.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -30.0000 32

 22 omega  122.00  175.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000   30.0000 53

 23 omega   35.00   60.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  120.0000 25

 24 omega   37.00   70.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -60.0000 33

 25 omega  -22.00   69.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 91

 26 omega  -22.00   69.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 91

 27 omega -126.00  -23.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000   30.0000 103

 28 omega  -76.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500   57.0000  -30.0000 90

 29 omega -126.00  -23.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000 -150.0000 103

 30 omega -124.00  -33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000   90.0000 91

 31 omega -126.00  -54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  150.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0060940000
_diffrn_orient_matrix_UB_12      0.2888212000
_diffrn_orient_matrix_UB_13      0.0240445000
_diffrn_orient_matrix_UB_21      -0.1811052000
_diffrn_orient_matrix_UB_22      0.0140701000
_diffrn_orient_matrix_UB_23      -0.0419092000
_diffrn_orient_matrix_UB_31      -0.0620256000
_diffrn_orient_matrix_UB_32      -0.0689786000
_diffrn_orient_matrix_UB_33      0.0925028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3334
_diffrn_reflns_theta_full        70.65
_diffrn_reflns_theta_max         70.65
_diffrn_reflns_theta_min         5.50
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.690
_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 dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.6061
_exptl_crystal_size_mid          0.2495
_exptl_crystal_size_min          0.0144
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0616P)^2^+0.1037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                1047
_reflns_number_total             1166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           3_Li2-15dhaq_120K
_cod_database_code               7223758
_chemical_oxdiff_formula         'O3 Li C7 H5'
_reflns_odcompleteness_completeness 98.71
_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,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'