Zr9Co2P4 and Zr9Ni2P4: A New 3D Structure Type, Consisting of Edge- and Vertex-Condensed Zr6 Octahedra
Holger Kleinke; Hugo F. Franzen; Inorganic Chemistry 35 (1996) 5272–5277; doi:10.1021/ic960214a

data_4323888
_publ_contact_author
;
 Hugo F. Franzen
 Department of Chemistry - Ames Laboratory
 Iowa State University
 Ames, Iowa 50011
;
_publ_contact_author_email       ' franzen@ameslab.gov '
_publ_contact_author_fax         ' 515 294 5718 '
_publ_section_title
;
 Zr9Co2P4 and Zr9Ni2P4: A New 3D Structure Type, Consisting of Edge- and
 Vertex-Condensed Zr6 Octahedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5272
_journal_page_last               5277
_journal_paper_doi               10.1021/ic960214a
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'Ni2 P4 Zr9'
_chemical_formula_weight         1062.28
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_audit_creation_date             'Thu May 30 14:52:59 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0862(2)
_cell_length_b                   12.0862
_cell_length_c                   3.6435(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      36.6
_cell_measurement_theta_min      14.7
_cell_volume                     532.23(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.05229
_diffrn_orient_matrix_UB_12      -0.06392
_diffrn_orient_matrix_UB_13      -0.01243
_diffrn_orient_matrix_UB_21      0.05318
_diffrn_orient_matrix_UB_22      -0.04068
_diffrn_orient_matrix_UB_23      -0.16157
_diffrn_orient_matrix_UB_31      0.03563
_diffrn_orient_matrix_UB_32      -0.03307
_diffrn_orient_matrix_UB_33      0.22284
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  7.75
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3247
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        -0.90
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.315
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.628
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             952.00
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.006
_refine_diff_density_max         -1.36
_refine_diff_density_min         7.09
_refine_ls_extinction_coef       5.41973
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.419
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         324
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0247
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0218
_reflns_number_observed          324
_reflns_number_total             517
_reflns_observed_criterion       3.00
_cod_data_source_file            ic960214a.cif
_cod_data_source_block           Zr9Ni2P4
_cod_original_cell_volume        532.23(5)
_cod_original_sg_symbol_H-M      'P 4/m b m '
_cod_original_formula_sum        'Zr9 Ni2 P4'
_cod_database_code               4323888