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_7223768
_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         'C H O2, Li'
_chemical_formula_sum            'C H Li O2'
_chemical_formula_weight         51.96
_chemical_name_systematic        'Lithium formate anhydrous'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Heat-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.597(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   12.0297(5)
_cell_length_b                   12.0413(6)
_cell_length_c                   13.5174(5)
_cell_measurement_reflns_used    10263
_cell_measurement_temperature    121(1)
_cell_measurement_theta_max      28.8400
_cell_measurement_theta_min      3.5880
_cell_volume                     1924.64(15)
_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      121(1)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   20.00   60.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -99.0000   30.0000 40

  2 omega    7.00   42.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -99.0000    0.0000 35

  3 omega  -84.00  -39.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754  178.0000   30.0000 45

  4 omega  -80.00   53.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754    0.0000 -120.0000 133

  5 omega  -52.00   48.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -77.0000  120.0000 100

  6 omega  -27.00   19.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379  106.0000   41.0000 46

  7 omega  -39.00   50.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754   57.0000 -120.0000 89

  8 omega  -95.00  -35.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754 -178.0000 -120.0000 60

  9 omega  -88.00    2.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754  -57.0000 -150.0000 90

 10 omega  -91.00    7.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754  -37.0000   90.0000 98

 11 omega   -4.00   60.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -99.0000 -120.0000 64

 12 omega   -4.00   60.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -99.0000  -60.0000 64

 13 omega   -3.00   87.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379   57.0000  120.0000 90

 14 omega  -19.00   37.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379   90.0000  -47.0000 56

 15 omega  -39.00   50.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754   57.0000   30.0000 89

 16 omega  -89.00   11.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754  -77.0000    0.0000 100

 17 omega    3.00   63.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379 -106.0000  121.0000 60

 18 omega  -12.00   88.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379   77.0000 -180.0000 100

 19 omega  -12.00   88.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379   77.0000  -60.0000 100

 20 omega   -4.00   60.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -99.0000   90.0000 64

 21 omega  -64.00   19.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754  106.0000 -138.0000 83

 22 omega  -56.00   37.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754   90.0000  132.0000 93

 23 omega  -55.00    6.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -       18.0379    0.0000 -180.0000 61

 24 omega  -39.00   50.00   1.0000   10.5100
omega____ theta____ kappa____ phi______ frames
    -      -18.9754   57.0000 -150.0000 89
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0121136000
_diffrn_orient_matrix_UB_12      -0.0562296000
_diffrn_orient_matrix_UB_13      0.0134426000
_diffrn_orient_matrix_UB_21      0.0168706000
_diffrn_orient_matrix_UB_22      -0.0089612000
_diffrn_orient_matrix_UB_23      -0.0469230000
_diffrn_orient_matrix_UB_31      0.0562796000
_diffrn_orient_matrix_UB_32      0.0151003000
_diffrn_orient_matrix_UB_33      0.0215863000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33409
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.959
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.4923
_exptl_crystal_size_mid          0.2056
_exptl_crystal_size_min          0.1085
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0614P)^2^+1.3013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                1991
_reflns_number_total             2285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           st95-mo-120k_2_abs2
_cod_depositor_comments
;

2017-03-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C4 H4 Li4 O8'
_cod_original_formula_weight         207.83
_cod_original_formula_moiety         'C4 H4 Li4 O8'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        1924.64(14)
_cod_database_code               7223768
_chemical_oxdiff_formula         'C4 O8 Li4 H4'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'