Crystal structure and Hirshfeld surface analysis of poly[[di-μ~3~-glycine-lithium] perchlorate]
Revathi, Palanisamy; Mohan, Janani S.; Balakrishnan, Thangavelu; Ramamurthi, Kandasamy; Thamotharan, Subbiah; Acta Crystallographica Section E 75 (2019) 134–138; doi:10.1107/S2056989018018145

data_2242818
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 poly[[di-\m~3~-glycine-lithium] perchlorate]
;
_journal_coeditor_code           EX2017
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              134
_journal_page_last               138
_journal_paper_doi               10.1107/S2056989018018145
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Li (C2 H5 N O2)2] Cl O4'
_chemical_formula_moiety         'C4 H10 Li1 N2 O4 +, Cl O4 -'
_chemical_formula_sum            'C4 H10 Cl Li N2 O8'
_chemical_formula_weight         256.53
_chemical_name_systematic
;
Poly[[di-\m~3~-glycine-lithium] perchlorate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.808(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7792(14)
_cell_length_b                   5.2144(4)
_cell_length_c                   15.6368(18)
_cell_measurement_reflns_used    4824
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      56.191
_cell_measurement_theta_min      5.382
_cell_volume                     967.40(17)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7318
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.078
_diffrn_reflns_theta_min         3.434
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.420
_refine_ls_extinction_coef       0.051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014/7 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.4555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2047
_reflns_number_total             2304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2017sup1.cif
_cod_data_source_block           I
_cod_database_code               2242818
_cod_database_fobs_code          2242818
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.883
_shelx_hkl_checksum              13125
_shelx_res_checksum              28446