Synthesis, Structure, and Chemical Vapor Deposition Studies of Molecular Precursors to NbP Films
Joseph T. Scheper; Kumudini C. Jayaratne; Louise M. Liable-Sands; Glenn P. A. Yap; Arnold L. Rheingold; Charles H. Winter; Inorganic Chemistry 38 (1999) 4354–4360; doi:10.1021/ic990198s

data_4322450
_publ_section_title
;
 Synthesis, Structure, and Chemical Vapor Deposition Studies of Molecular
 Precursors to NbP Films
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4354
_journal_page_last               4360
_journal_paper_doi               10.1021/ic990198s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C24 H28 Cl8 Nb2 P4'
_chemical_formula_weight         909.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.873(2)
_cell_length_b                   17.394(6)
_cell_length_c                   21.778(3)
_cell_measurement_temperature    298(2)
_cell_volume                     3361.2(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2869
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.525
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.835
_refine_ls_goodness_of_fit_obs   0.989
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.833
_refine_ls_restrained_S_obs      0.987
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_obs          0.0284
_refine_ls_shift/esd_max         0.038
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0621
_refine_ls_wR_factor_obs         0.0602
_reflns_number_observed          1529
_reflns_number_total             2195
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990198s.cif
_cod_data_source_block           win29
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322450