Ni3Cr2P2Q9(Q = S, Se): New Quaternary Transition Metal Chalcogenides with a Unique Layered Structure
McGuire, Michael A.; DiSalvo, Francis J.; Chemistry of Materials 19 (2007) 4600–; doi:10.1021/cm070849f

data_4001379
_publ_section_title
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 Ni3Cr2P2Q9(Q = S, Se):&#x00A0; New Quaternary Transition Metal
 Chalcogenides with a Unique Layered Structure
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4600
_journal_paper_doi               10.1021/cm070849f
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Cr2 Ni3 P2 Se9'
_chemical_formula_weight         1052.71
_chemical_name_common            'Nickel Chromium Phosphorus Sulfide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.244(4)
_cell_length_b                   6.244(4)
_cell_length_c                   18.479(19)
_cell_measurement_temperature    175(5)
_cell_volume                     623.9(9)
_computing_cell_refinement       SAINT-Plus
_computing_data_collection       APEX
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      175(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7546
_diffrn_reflns_theta_full        33.12
_diffrn_reflns_theta_max         33.12
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    32.593
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.1802
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed corretion with XPREP (Bruker)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.851
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         824
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0042P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0356
_reflns_number_gt                552
_reflns_number_total             824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm070849fsi20070621_040558.cif
_cod_data_source_block           Ni3Cr2P2Se9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4001379