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_7223759
_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         '0.5(C28 H20 Li4 O12)'
_chemical_formula_sum            'C14 H10 Li2 O6'
_chemical_formula_weight         288.11
_chemical_name_systematic        'Dilithium quinizarin'
_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            4
_cell_length_a                   7.1641(3)
_cell_length_b                   16.1044(9)
_cell_length_c                   10.7351(7)
_cell_measurement_reflns_used    2921
_cell_measurement_temperature    121.7(9)
_cell_measurement_theta_max      61.8650
_cell_measurement_theta_min      4.9170
_cell_volume                     1238.55(12)
_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      121.7(9)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_details
;
  1 omega   10.00   35.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -      -33.4680    0.0000  -30.0000 50

  2 omega -108.00  -69.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -      -33.4680 -178.0000   90.0000 78

  3 omega    4.00   55.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       33.4680   77.0000   60.0000 102

  4 omega   57.00  104.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       33.4680   77.0000   60.0000 94

  5 omega   28.00   78.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -94.0000 -180.0000 100

  6 omega   45.00   73.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -94.0000  150.0000 56

  7 omega   28.00   68.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -60.0000 80

  8 omega   31.00   66.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000   60.0000 70

  9 omega   20.00   56.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  150.0000 72

 10 omega   26.00   67.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -94.0000  -60.0000 82

 11 omega   82.00  140.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000   60.0000 116

 12 omega   30.00   56.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -33.0000  -34.0000 52

 13 omega -106.00   -8.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -      -33.4680  -37.0000  -60.0000 196

 14 omega -102.00  -12.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -      -33.4680  -57.0000 -120.0000 180

 15 omega  -39.00   59.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       33.4680  -37.0000  -60.0000 196

 16 omega   61.00  163.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000   30.0000 -180.0000 204

 17 omega   61.00  163.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000   30.0000  -30.0000 204

 18 omega   69.00  159.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000   30.0000 180

 19 omega   69.00   97.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000 -120.0000 56

 20 omega   18.00   69.00   0.5000    1.4700
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000    0.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1962226000
_diffrn_orient_matrix_UB_12      0.0284075000
_diffrn_orient_matrix_UB_13      -0.0405400000
_diffrn_orient_matrix_UB_21      0.0804906000
_diffrn_orient_matrix_UB_22      -0.0311554000
_diffrn_orient_matrix_UB_23      0.1245866000
_diffrn_orient_matrix_UB_31      0.0356416000
_diffrn_orient_matrix_UB_32      -0.0859161000
_diffrn_orient_matrix_UB_33      -0.0583630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5661
_diffrn_reflns_theta_full        61.83
_diffrn_reflns_theta_max         61.83
_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  0.906
_exptl_absorpt_correction_T_min  0.851
_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    1.5450
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             594.1934
_exptl_crystal_size_max          0.2504
_exptl_crystal_size_mid          0.2244
_exptl_crystal_size_min          0.1173
_refine_diff_density_max         0.2102
_refine_diff_density_min         -0.2433
_refine_diff_density_rms         0.0668
_refine_ls_d_res_high            0.8745
_refine_ls_d_res_low             8.9324
_refine_ls_goodness_of_fit_ref   1.0348
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0348
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0480P)^2^+2.4823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                948
_reflns_number_total             1008
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           st345-Cu-120K_abs3
_cod_database_code               7223759
_chemical_oxdiff_formula         'Li2 C14 O6 H10'
_reflns_odcompleteness_completeness 98.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_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), C4(H4), C7(H7)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'