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_7223767
_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         'C14 H7 N O5'
_chemical_formula_sum            'C14 H7 N O5'
_chemical_formula_weight         269.22
_chemical_name_systematic        1-Hydroxy-4-Nitroanthraquinone
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Heat-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     direct
_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                 90.118(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4696(3)
_cell_length_b                   10.1464(4)
_cell_length_c                   14.5732(6)
_cell_measurement_reflns_used    1971
_cell_measurement_temperature    300
_cell_measurement_theta_max      70.9600
_cell_measurement_theta_min      6.6480
_cell_volume                     1104.49(8)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9421
_diffrn_measured_fraction_theta_max 0.9421
_diffrn_measurement_details
;
  1 omega  -39.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   30.0000 27

  2 omega   33.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 27

  3 omega    7.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -120.0000 36

  4 omega -127.00  -62.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -37.0000  120.0000 65

  5 omega  -15.00   34.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -37.0000 -180.0000 49

  6 omega   38.00   83.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -99.0000  -90.0000 45

  7 omega   44.00   80.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   60.0000 36

  8 omega   40.00   66.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -180.0000 26

  9 omega   44.00   72.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -60.0000 28

 10 omega   39.00   64.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -180.0000 25

 11 omega   40.00   81.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -180.0000 41

 12 omega   53.00   79.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -120.0000   -9.0000 26

 13 omega   79.00  135.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -60.0000 56

 14 omega  138.00  172.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -60.0000 34

 15 omega   53.00   79.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   60.0000 26

 16 omega   37.00   71.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  150.0000 34

 17 omega   37.00  133.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000   65.8840 96

 18 omega  -71.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  120.0000 103

 19 omega  -71.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 103

 20 omega  -14.00   76.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000  -30.0000 90

 21 omega   23.00  126.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000   60.0000 103

 22 omega   23.00  126.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000  -30.0000 103

 23 omega   27.00  127.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       54.7500   37.0000 -120.0000 100

 24 omega  -71.00   -2.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      -75.0000   37.0000 -180.0000 69

 25 omega   35.00   72.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -150.0000 37

 26 omega   37.00  149.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -150.0000 112

 27 omega   70.00  178.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000   60.0000 108

 28 omega   35.00   72.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  120.0000 37

 29 omega   86.00  178.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000  120.0000 92

 30 omega   86.00  103.00   1.0000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000 -180.0000 17
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0273392000
_diffrn_orient_matrix_UB_12      0.1489661000
_diffrn_orient_matrix_UB_13      0.0146612000
_diffrn_orient_matrix_UB_21      0.0390394000
_diffrn_orient_matrix_UB_22      -0.0170694000
_diffrn_orient_matrix_UB_23      0.1031549000
_diffrn_orient_matrix_UB_31      0.2007124000
_diffrn_orient_matrix_UB_32      0.0236005000
_diffrn_orient_matrix_UB_33      -0.0179115000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5794
_diffrn_reflns_theta_full        71.0374
_diffrn_reflns_theta_max         71.04
_diffrn_reflns_theta_min         5.31
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.754
_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    1.6189
_exptl_crystal_description       block
_exptl_crystal_F_000             554.0933
_exptl_crystal_size_max          0.4342
_exptl_crystal_size_mid          0.1232
_exptl_crystal_size_min          0.0895
_refine_diff_density_max         0.4555
_refine_diff_density_min         -0.5854
_refine_diff_density_rms         0.1386
_refine_ls_d_res_high            0.8152
_refine_ls_d_res_low             8.3269
_refine_ls_goodness_of_fit_ref   1.1051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1051
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0641
_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^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2836
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -7
_reflns_number_gt                1358
_reflns_number_total             2018
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           st298-Cu-300K_3_abs
_cod_database_code               7223767
_chemical_oxdiff_formula         'C14 O5 N1 H7'
_reflns_odcompleteness_completeness 88.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'