Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux
David A. Lang; Julia V. Zaikina; Derek D. Lovingood; Thomas E. Gedris; Susan E. Latturner; Journal of the American Chemical Society 132 (2010) 17523–17530; doi:10.1021/ja107436n

data_4103659
_publ_contact_author_address
;
 Department of Chemistry and Biochemistry
 Florida State University
 Tallahassee, FL  32306
;
_publ_contact_author_email       latturne@chem.fsu.edu
_publ_contact_author_fax         8506448281
_publ_contact_author_name        'Prof. Susan E. Latturner'
_publ_contact_author_phone       8506444047
_publ_section_title
;
 Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17523
_journal_page_last               17530
_journal_paper_doi               10.1021/ja107436n
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C3 Ca2, H Li'
_chemical_formula_sum            'C3 H Ca2 Li'
_chemical_formula_weight         124.14
_chemical_name_common            'calcium lithium carbide hydride'
_chemical_name_systematic        'calcium lithium carbide hydride'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-08-11
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.82360(10)
_cell_length_b                   6.82360(10)
_cell_length_c                   3.75180(10)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      94.332
_cell_measurement_theta_min      8.447
_cell_volume                     174.689(6)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and  \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3007
_diffrn_reflns_theta_full        47.29
_diffrn_reflns_theta_max         47.29
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    2.997
_exptl_absorpt_correction_T_max  0.8646
_exptl_absorpt_correction_T_min  0.8646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'silver grey'
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             124
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+0.0380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                452
_reflns_number_total             475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107436n_si_002.cif
_cod_data_source_block           Ca2LiC3H
_cod_database_code               4103659