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_7223761
_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_absolute_configuration unk
_chemical_formula_moiety         'C14 H9 Li O5'
_chemical_formula_sum            'C14 H9 Li O5'
_chemical_formula_weight         264.15
_chemical_name_systematic        '1,4-dihydroxyanthraquinone lithium hydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8011(2)
_cell_length_b                   15.9753(11)
_cell_length_c                   18.0272(9)
_cell_measurement_reflns_used    1322
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      60.9910
_cell_measurement_theta_min      3.7050
_cell_volume                     1094.68(11)
_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      120.00(10)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega -105.00  -53.00   1.0000   11.4100
omega____ theta____ kappa____ phi______ frames
    -      -32.2456  178.0000 -150.0000 52

  2 omega -107.00  -61.00   1.0000   11.4100
omega____ theta____ kappa____ phi______ frames
    -      -32.2456 -178.0000   30.0000 46

  3 omega   56.00  107.00   1.0000   11.4100
omega____ theta____ kappa____ phi______ frames
    -       32.2456  178.0000  120.0000 51

  4 omega  -47.00   -4.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -      -75.0000   45.0000  -90.0000 43

  5 omega  110.00  143.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000 -150.0000 33

  6 omega   42.00  128.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -87.0000   -4.9788 86

  7 omega   39.00   71.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -90.0000 32

  8 omega   81.00  156.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000   60.0000 75

  9 omega   66.00  144.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   15.0000  -90.0000 78

 10 omega   61.00   89.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  -30.0000 28

 11 omega   -3.00   24.00   1.0000   11.4100
omega____ theta____ kappa____ phi______ frames
    -       32.2456   84.0000  174.1209 27

 12 omega   11.00  101.00   1.0000   11.4100
omega____ theta____ kappa____ phi______ frames
    -       32.2456   57.0000  -30.0000 90

 13 omega   69.00  160.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   56.0000  -35.0000 91

 14 omega   67.00  112.00   1.0000   45.6400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000  150.0000 45
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.2500557000
_diffrn_orient_matrix_UB_12      -0.0196852000
_diffrn_orient_matrix_UB_13      0.0650367000
_diffrn_orient_matrix_UB_21      0.2724089000
_diffrn_orient_matrix_UB_22      0.0617015000
_diffrn_orient_matrix_UB_23      -0.0318485000
_diffrn_orient_matrix_UB_31      -0.1665659000
_diffrn_orient_matrix_UB_32      0.0713276000
_diffrn_orient_matrix_UB_33      0.0454201000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3502
_diffrn_reflns_theta_full        61.10
_diffrn_reflns_theta_max         61.10
_diffrn_reflns_theta_min         3.70
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.762
_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    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.7928
_exptl_crystal_size_mid          0.0293
_exptl_crystal_size_min          0.0239
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0572
_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^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                1439
_reflns_number_total             1622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           5_Li-H-14dhaq_120K
_cod_database_code               7223761
_chemical_oxdiff_formula         'C14 O5 Li H9'
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9(4) 0.1(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3.a Riding coordinates:
 O2(H2), O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'