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_7223760
_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         144.06
_chemical_name_systematic
'1,4-dihydroxyanthraquinone dilithium hydrate'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Heat-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     iterative
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1681(3)
_cell_length_b                   16.0902(6)
_cell_length_c                   10.7456(6)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.4890
_cell_measurement_theta_min      4.9200
_cell_volume                     1239.36(10)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9871
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_details
;
  1 omega   32.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 25

  2 omega   38.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 27

  3 omega  -30.00   11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   84.0000 -124.0000 41

  4 omega -127.00   -2.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -      -54.7500    0.0000   30.0000 125

  5 omega   86.00  122.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  -30.0000 36

  6 omega   81.00  106.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500   86.0000  -19.0000 25

  7 omega   74.00  114.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  120.0000 40

  8 omega   -5.00   76.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000 -120.0000 81

  9 omega  107.00  133.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000    0.0000 26

 10 omega   95.00  164.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000    0.0000 69

 11 omega   37.00   62.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -120.0000 25

 12 omega   43.00   69.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -90.0000 26

 13 omega   36.00   69.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 33

 14 omega   73.00  132.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000 -120.0000 59

 15 omega   43.00   71.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  120.0000 28

 16 omega   58.00   87.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -60.0000 29

 17 omega   60.00   86.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   90.0000 26

 18 omega   40.00   71.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000    0.0000 31

 19 omega   38.00   65.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -180.0000 27

 20 omega   88.00  129.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000   60.0000 41

 21 omega   36.00   66.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -120.0000 30

 22 omega   39.00   64.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -120.0000 25

 23 omega   49.00   78.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  120.0000 29

 24 omega   63.00   90.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  150.0000 27

 25 omega   40.00   76.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -180.0000 36

 26 omega   36.00   67.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -30.0000 31

 27 omega   78.00  105.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000 -180.0000 27

 28 omega  109.00  134.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000 -180.0000 25

 29 omega  126.00  177.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000  120.0000 51

 30 omega   40.00   80.00   1.0000   20.4300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -150.0000 40

 31 omega   32.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -30.0000 46

 32 omega  -27.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  120.0000 100

 33 omega -124.00  -37.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000  -90.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1007037000
_diffrn_orient_matrix_UB_12      -0.0831408000
_diffrn_orient_matrix_UB_13      0.0236480000
_diffrn_orient_matrix_UB_21      -0.0966833000
_diffrn_orient_matrix_UB_22      0.0071467000
_diffrn_orient_matrix_UB_23      -0.1275083000
_diffrn_orient_matrix_UB_31      0.1633933000
_diffrn_orient_matrix_UB_32      -0.0469478000
_diffrn_orient_matrix_UB_33      -0.0611312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5756
_diffrn_reflns_theta_full        70.8452
_diffrn_reflns_theta_max         70.85
_diffrn_reflns_theta_min         4.95
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.795
_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    1.5440
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             594.1934
_exptl_crystal_size_max          0.3522
_exptl_crystal_size_mid          0.2578
_exptl_crystal_size_min          0.1832
_refine_diff_density_max         0.2427
_refine_diff_density_min         -0.2073
_refine_diff_density_rms         0.0573
_refine_ls_d_res_high            0.8161
_refine_ls_d_res_low             8.9361
_refine_ls_goodness_of_fit_ref   1.0463
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0463
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+1.7571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1189
_reflns_number_total             1226
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           st345-hex_Cu_RT_red2_abs_centro
_cod_database_code               7223760
_chemical_oxdiff_formula         'C14 O6 Li2 H10'
_reflns_odcompleteness_completeness 99.29
_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:
 C6(H6), C7(H7), C4(H4)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'