Alkaline-Earth Metal Mercury Intermetallics A11-xHg54+x (A= Ca, Sr)
Andriy V. Tkachuk; Arthur Mar; Inorganic Chemistry 47 (2008) 1313–1318; doi:10.1021/ic7015148

data_4304103
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
Alkaline-Earth Metal Mercury Intermetallics A11-xHg54+x (A= Ca, Sr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1313
_journal_page_last               1318
_journal_paper_doi               10.1021/ic7015148
_journal_volume                  47
_journal_year                    2008
_chemical_formula_structural     'Ca10.92 Hg54.08'
_chemical_formula_sum            'Ca10.92 Hg54.08'
_chemical_formula_weight         11285.58
_chemical_name_common            'calcium mercury (11/54)'
_chemical_name_systematic        'calcium mercury (11/54)'
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'July 4, 2007'
_audit_creation_method           'SHELXL-97; manual editing of .cif file'
_audit_update_record
;
?

2007-07-04 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.3890(13)
_cell_length_b                   13.3890(13)
_cell_length_c                   9.6154(10)
_cell_measurement_reflns_used    3532
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.01
_cell_measurement_theta_min      4.10
_cell_volume                     1492.8(3)
_computing_cell_refinement       'Bruker SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 6.45'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16837
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    139.334
_exptl_absorpt_correction_T_max  0.01110
_exptl_absorpt_correction_T_min  0.00003
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    12.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4545
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.948
_refine_diff_density_min         -6.016
_refine_diff_density_rms         0.944
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_coef       0.00023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2966
_reflns_number_total             3219
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic7015148-file003.cif
_cod_data_source_block           Ca11Hg54
_cod_database_code               4304103