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_7223769
_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 Li O2'
_chemical_formula_sum            'C H Li O2'
_chemical_formula_weight         207.83
_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                 101.003(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   12.0519(3)
_cell_length_b                   12.0497(3)
_cell_length_c                   13.5108(3)
_cell_measurement_reflns_used    3901
_cell_measurement_temperature    300.00(14)
_cell_measurement_theta_max      28.9200
_cell_measurement_theta_min      4.1670
_cell_volume                     1925.99(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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.00(14)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega  -14.00   18.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -       18.0379   90.0000  -47.0000 32

  2 omega   -4.00   34.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -99.0000 -180.0000 38

  3 omega  -81.00   22.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -      -18.9754  -19.0000 -120.0000 103

  4 omega  -36.00   36.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -      -18.9754   57.0000   60.0000 72

  5 omega   -4.00   60.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -99.0000  -30.0000 64

  6 omega  -51.00  -26.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -       18.0379  -57.0000   90.0000 25

  7 omega  -88.00    2.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -      -18.9754  -57.0000 -180.0000 90

  8 omega  -39.00   50.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -      -18.9754   57.0000 -150.0000 89

  9 omega  -89.00   11.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -      -18.9754  -77.0000   90.0000 100

 10 omega  -95.00  -35.00   1.0000   14.0900
omega____ theta____ kappa____ phi______ frames
    -      -18.9754 -178.0000 -180.0000 60
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0100948000
_diffrn_orient_matrix_UB_12      -0.0564085000
_diffrn_orient_matrix_UB_13      -0.0137859000
_diffrn_orient_matrix_UB_21      -0.0181642000
_diffrn_orient_matrix_UB_22      -0.0101281000
_diffrn_orient_matrix_UB_23      0.0461423000
_diffrn_orient_matrix_UB_31      -0.0562336000
_diffrn_orient_matrix_UB_32      0.0133892000
_diffrn_orient_matrix_UB_33      -0.0232846000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0162
_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            12605
_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  0.958
_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    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.2502
_exptl_crystal_size_min          0.1015
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0403P)^2^+0.6317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1871
_reflns_number_total             2266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01658d2.cif
_cod_data_source_block           st95-mo-300k_2_abs
_cod_database_code               7223769
_chemical_oxdiff_formula         'C4 O8 H4 Li4'
_reflns_odcompleteness_completeness 98.46
_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'