Molecularly Engineered Lithium-Chromium Alkoxide for Selective Synthesis of LiCrO2 and Li2CrO4 Nanomaterials
Ojelere, O.; Graf, D.; Mathur, S.; Inorganics 7 (2019) 22–; doi:10.3390/inorganics7020022

data_1556659
_publ_section_title
;
 Molecularly Engineered Lithium-Chromium Alkoxide for Selective Synthesis
 of LiCrO2 and Li2CrO4 Nanomaterials
;
_journal_name_full               Inorganics
_journal_page_first              22
_journal_paper_doi               10.3390/inorganics7020022
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C24 H52 Cl Cr Li2 O6'
_chemical_formula_sum            'C24 H52 Cl Cr Li2 O6'
_chemical_formula_weight         537.98
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 133.511(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.681(3)
_cell_length_b                   8.9889(9)
_cell_length_c                   18.4468(18)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.06
_cell_volume                     3088.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'IPDS 2T (Stoe & Cie)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_unetI/netI     0.1498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13927
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.781
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9126
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.778
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1405
_reflns_number_total             3256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2-shelx.cif
_cod_data_source_block           shelx-1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1556659
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              86344
_shelx_hkl_checksum              41572