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_7223754
_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 H8 Li2 O7'
_chemical_formula_sum            'C16 H8 Li2 O7'
_chemical_formula_weight         326.10
_chemical_name_systematic        'Lithium anthraquinone dicarboxylate'
_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                 94.757(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0868(8)
_cell_length_b                   9.4849(4)
_cell_length_c                   7.4588(3)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    302.3(6)
_cell_measurement_theta_max      67.2730
_cell_measurement_theta_min      2.3090
_cell_volume                     1345.66(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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      302.3(6)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   37.00   96.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       25.9162   57.0000   90.0000 59

  2 omega   42.00   69.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       25.9162 -178.0000 -120.0000 27

  3 omega   36.00  119.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       25.9162  178.0000    0.0000 83

  4 omega   -8.00   36.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       25.9162   57.0000   90.0000 44

  5 omega -136.00 -109.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -      -67.7081 -111.0000  150.0000 27

  6 omega -145.00   10.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -      -67.7081  -15.0000  -60.0000 155

  7 omega -134.00 -104.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -      -67.7081 -111.0000  -60.0000 30

  8 omega -145.00 -117.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -      -67.7081 -111.0000  -90.0000 28

  9 omega -150.00 -118.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -      -67.7081 -111.0000 -120.0000 32

 10 omega -142.00 -106.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -      -67.7081 -111.0000 -180.0000 36

 11 omega -150.00 -113.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -      -67.7081 -114.0000 -135.0000 37

 12 omega -143.00 -101.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -      -67.7081  -94.0000   30.0000 42

 13 omega  -14.00   16.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -       67.7081  -30.0000   60.0000 30

 14 omega   44.00   69.00   1.0000    6.8000
omega____ theta____ kappa____ phi______ frames
    -       67.7081  -30.0000   60.0000 25

 15 omega   50.00   86.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000   30.0000 36

 16 omega  133.00  173.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000  120.0000 40

 17 omega   30.00   75.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000    0.0000 45

 18 omega   35.00   69.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -65.0000  -60.0000 34

 19 omega   83.00  117.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000    0.0000 34

 20 omega   37.00   64.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000   90.0000 27

 21 omega  146.00  173.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   60.0000 27

 22 omega   92.00  123.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   60.0000 31

 23 omega   25.00   85.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000 -150.0000 60

 24 omega  134.00  162.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000  -90.0000 28

 25 omega   30.00   72.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000  -30.0000 42

 26 omega   40.00   67.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000 -150.0000 27

 27 omega   96.00  126.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -65.0000  -60.0000 30

 28 omega   67.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  138.0000 -180.0000 42

 29 omega  123.00  157.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  104.0000  120.0000 34

 30 omega   79.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  104.0000  120.0000 37

 31 omega  106.00  153.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -180.0000 47

 32 omega  133.00  175.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000  -30.0000 42

 33 omega  135.00  173.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000 -180.0000 38

 34 omega   50.00   77.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000  -60.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0002757000
_diffrn_orient_matrix_UB_12      -0.1434751000
_diffrn_orient_matrix_UB_13      0.0971515000
_diffrn_orient_matrix_UB_21      0.0798528000
_diffrn_orient_matrix_UB_22      -0.0119345000
_diffrn_orient_matrix_UB_23      -0.0130470000
_diffrn_orient_matrix_UB_31      0.0131862000
_diffrn_orient_matrix_UB_32      0.0752779000
_diffrn_orient_matrix_UB_33      0.1827274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4826
_diffrn_reflns_theta_full        67.40
_diffrn_reflns_theta_max         67.40
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.729
_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    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.4527
_exptl_crystal_size_mid          0.2122
_exptl_crystal_size_min          0.0508
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.041
_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     226
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0375
_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^)+(0.0583P)^2^+0.2674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2167
_reflns_number_total             2407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           Li2aqdc_RT
_cod_database_code               7223754
_chemical_oxdiff_formula         'Li2 C16 O7 H8'
_reflns_odcompleteness_completeness 93.92
_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:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'