data_2003258
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	380
_journal_page_last    	382
_chemical_formula_moiety    	'Pb (O H) (N C S)'
_chemical_formula_sum    	'C H N O Pb S'
_chemical_formula_analytical    	'C H N O Pb S'
_chemical_formula_weight    	282.29
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
    'x, y, -z-1/2'
    '-x-1/2, y-1/2, z'
_symmetry_space_group_name_H-M    	'P b n m'
_cell_length_a    	11.250(7)
_cell_length_b    	8.564(5)
_cell_length_c    	4.157(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	400.5(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	4.682
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	?
_cell_measurement_radiation    	'Mo K\a~1~'
_cell_measurement_wavelength    	0.7093
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	29
_cell_measurement_theta_min    	12.07
_cell_measurement_theta_max    	17.76
_exptl_absorpt_coefficient_mu    	42.44
_cell_measurement_temperature    	293(2)
_exptl_crystal_description    	'slender needles'
_exptl_crystal_size_max    	0.16
_exptl_crystal_size_mid    	0.03
_exptl_crystal_size_min    	0.03
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	
;
By crystallisation from an aqueous solution containing Pb(NCS)~2~ and
sodium acetate
;
_diffrn_measurement_device    	'Siemens-AED single crystal diffractometer'
_diffrn_measurement_method    	'\q-2\q scan'
_exptl_absorpt_correction_type    	'cylinder'
_exptl_absorpt_correction_T_min    	0.341
_exptl_absorpt_correction_T_max    	0.354
_diffrn_reflns_number    	1636
_reflns_number_total    	497
_reflns_number_observed    	383
_reflns_observed_criterion    	'I>2\s(I)'
_diffrn_reflns_av_R_equivalents    	0.0386
_diffrn_reflns_theta_max    	26.97
_diffrn_reflns_limit_h_min    	-14
_diffrn_reflns_limit_h_max    	14
_diffrn_reflns_limit_k_min    	-10
_diffrn_reflns_limit_k_max    	10
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	5
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	50
_diffrn_standards_decay_%    	'within statitistical fluctuation'
_refine_ls_structure_factor_coef    	'Fsqd'
_refine_ls_R_factor_obs    	0.0264
_refine_ls_wR_factor_obs    	0.0579
_refine_ls_goodness_of_fit_obs    	1.171
_refine_ls_number_reflns    	496
_refine_ls_number_parameters    	35
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	
; calc w = 1/[\s^2^(F~o~^2^)+(0.0324P)^2^]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_shift/esd_max    	<0.001
_refine_diff_density_max    	2.637
_refine_diff_density_min    	-2.660
_refine_ls_extinction_method    	'F~c~^*^ = kF~c~[1+0.001\cF~c~^2^\l^3^/sin(2\q)
_refine_ls_extinction_coef    	0.005(1)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    'Pb' 'Lead        ' 'IntTabC, 4.2.6.8, 6.1.1.4' -3.3944 10.1111
    'S ' 'Sulphur     ' 'IntTabC, 4.2.6.8, 6.1.1.4' 0.1246 0.1234
    'O ' 'Oxygen      ' 'IntTabC, 4.2.6.8, 6.1.1.4' 0.0106 0.0060
    'N ' 'Nitrogen    ' 'IntTabC, 4.2.6.8, 6.1.1.4' 0.0061 0.0033
    'C ' 'Carbon      ' 'IntTabC, 4.2.6.8, 6.1.1.4' 0.0033 0.0016
    'H ' 'Hydrogen    ' 'IntTabC, 4.2.6.8, 6.1.1.4' 0.0000 0.0000
;
 ORTEP (Johnson, 1965); PLUTO (Motherwell & Clegg, 1976)
;
;
 PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Pb 0.10941(4) 0.12978(6) 0.25000 0.0230(2)
    S -0.2302(3) 0.5839(4) 0.25000 0.0301(11)
    O 0.0055(8) -0.1113(11) 0.2500 0.023(2)
    N -0.0528(12) 0.3506(15) 0.2500 0.039(3)
    C -0.1244(11) 0.4477(16) 0.2500 0.024(3)
    H 0.0558(133) -0.1701(157) 0.2500 0.016(39)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    Pb 0.0202(3) 0.0000 0.0000 0.0262(3) -0.0044(2) 0.0227(3)
    S 0.0242(16) 0.0000 0.0000 0.0307(19) 0.0005(15) 0.0353(21)
    O 0.0181(43) 0.0000 0.0000 0.0192(44) 0.0079(39) 0.0311(54)
    N 0.0283(68) 0.0000 0.0000 0.0368(78) 0.0001(60) 0.0534(91)
    C 0.0218(69) 0.0000 0.0000 0.0257(67) -0.0010(55) 0.0235(69)