Zirconium‒Nickel, Zr~7~Ni~10~: Space Group Revision for the Stoichiometric Phase
Joubert, Jean-Marc; Černý, R.; Yvon, K.; Latroche, M.; Percheron-Guégan, A.; Acta Crystallographica Section C 53 (1997) 1536–1538; doi:10.1107/S0108270197007142

data_2006685
_publ_section_title
;
 Zirconium--Nickel, Zr~7~Ni~10~: Space Group Revision for the
 Stoichiometric Phase
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1536
_journal_page_last               1538
_journal_paper_doi               10.1107/S0108270197007142
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Zr7 Ni10'
_chemical_formula_sum            'Ni10 Zr7'
_chemical_formula_weight         1225.5
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.381(10)
_cell_length_b                   9.185(5)
_cell_length_c                   9.221(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      8.63
_cell_volume                     1048.6(12)
_computing_cell_refinement
'LATCON Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_data_collection       'PW1100 software (Philips, 1974)'
_computing_data_reduction        'REFCAL and SORTRF Xtal3.2'
_computing_publication_material
'BONDLA and CIFIO Xtal3.2. Structure tidy: (Gelato & Parth\'e, 1987)'
_computing_structure_refinement  'LSLS in Xtal3.2'
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3710
_diffrn_reflns_theta_max         29.99
_diffrn_standards_decay_%        1.25
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    24.03
_exptl_absorpt_correction_T_max  .678
_exptl_absorpt_correction_T_min  .490
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;analytical correction from measured crystal shape (indexed faces)
        and size according to Blanc, Schwarzenbach & Flack (1991)
;
_exptl_crystal_colour            metallic_silver
_exptl_crystal_density_diffrn    7.762
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.016
_refine_diff_density_max         3.685
_refine_diff_density_min         -3.824
_refine_ls_extinction_coef       430E1(10)
_refine_ls_extinction_method
;
       Secondary extinction with Gaussian distribution
       according to Becker & Coppens (1974).
;
_refine_ls_goodness_of_fit_ref   1.2892
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     46
_refine_ls_number_reflns         720
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.00012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     1/[\s^2^(Fsqd)+0.06Fsqd]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                720
_reflns_number_total             799
_reflns_threshold_expression     'Fsqd > 0'
_cod_data_source_file            jz1204.cif
_cod_data_source_block           z7n10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1048.6(11)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2006685