data_2003621
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1401
_journal_page_last    	1404
_publ_section_title    	
;
The Relative Basicities of the Tris(pyrazol-1-yl)-1,3,5-triazine (TPT), Water
and the Picrate Anion in the Solid State
;
_chemical_formula_moiety    	'C19 H15 Cl3 N12 O8'
_chemical_formula_sum    	'C19 H15 Cl3 N12 O8'
_chemical_formula_weight    	645.76
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	5.9268(2)
_cell_length_b    	19.6263(15)
_cell_length_c    	22.9946(24)
_cell_angle_alpha    	90
_cell_angle_beta    	93.853(6)
_cell_angle_gamma    	90
_cell_volume    	2668.7(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.607
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	65
_cell_measurement_theta_min    	2
_cell_measurement_theta_max    	45
_exptl_absorpt_coefficient_mu    	3.782
_cell_measurement_temperature    	295
_exptl_crystal_description    	'plate like'
_exptl_crystal_size_max    	0.50
_exptl_crystal_size_mid    	0.20
_exptl_crystal_size_min    	0.05
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'yellow'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Philips PW1100 four-circle'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.51
_exptl_absorpt_correction_T_max    	1.00
_diffrn_reflns_number    	4889
_reflns_number_total    	4522
_reflns_number_observed    	3058
_reflns_observed_criterion    	>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.020
_diffrn_reflns_theta_max    	65
_diffrn_reflns_limit_h_min    	-7
_diffrn_reflns_limit_h_max    	7
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	24
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	28
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	90
_diffrn_standards_decay_%    	0
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.062
_refine_ls_wR_factor_obs    	0.071
_refine_ls_goodness_of_fit_obs    	1.15
_refine_ls_number_reflns    	3057
_refine_ls_number_parameters    	448
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	
;Empirical weighting to give no trends in <\w\D^2^F> vs <|Fo|> and
<sin\q/\l>
;
_refine_ls_shift/esd_max    	0.16
_refine_diff_density_max    	'0.54 near Cl(2)'
_refine_diff_density_min    	-0.34
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C(1) .3212(6) .2354(2) .3443(2) .037(1)
    N(2) .4123(5) .1754(2) .3574(1) .038(1)
    C(3) .6067(7) .1812(2) .3900(2) .037(1)
    N(4) .7062(6) .2377(2) .4092(1) .040(1)
    C(5) .5951(7) .2933(2) .3917(2) .037(1)
    N(6) .4024(6) .2968(2) .3591(1) .041(1)
    N(11) .1157(5) .2367(2) .3109(1) .041(1)
    N(12) .0059(6) .1783(2) .2941(2) .049(1)
    C(13) -.1748(7) .2004(3) .2631(2) .052(2)
    C(14) -.1850(7) .2711(3) .2597(2) .053(3)
    C(15) .0024(7) .2935(2) .2905(2) .048(1)
    N(21) .7200(6) .1209(2) .4046(2) .041(1)
    N(22) .9275(6) .1225(2) .4345(2) .043(1)
    C(23) .9881(8) .0581(3) .4389(2) .058(2)
    C(24) .8242(10) .0157(3) .4130(3) .075(2)
    C(25) .6567(8) .0560(3) .3915(3) .063(2)
    N(31) .6952(6) .3546(2) .4088(2) .044(1)
    N(32) .9032(6) .3551(2) .4384(2) .052(1)
    C(33) .9502(10) .4203(3) .4459(3) .068(2)
    C(34) .7773(12) .4619(3) .4222(3) .084(2)
    C(35) .6179(9) .4195(3) .3993(3) .065(2)
    C(41) .6250(7) .2606(2) .5610(2) .040(1)
    C(42) .7656(7) .3117(2) .5890(2) .041(1)
    C(43) .9682(7) .2994(2) .6185(2) .043(1)
    C(44) 1.0405(7) .2326(2) .6238(2) .042(1)
    C(45) .9150(7) .1800(2) .6000(2) .042(1)
    C(46) .7120(6) .1934(2) .5690(2) .037(1)
    O(47) .4427(5) .2787(2) .5332(2) .063(1)
    N(48) .6892(7) .3825(2) .5860(2) .060(1)
    O(49) .4952(9) .3941(3) .5962(4) .0103(3)
    O(50) .8282(9) .4271(2) .5788(3) .083(2)
    O(49') .582(4) .4019(12) .5412(11) .0113(7)
    O(50') .715(5) .4166(14) .6220(13) .0127(8)
    N(51) 1.2522(6) .2178(2) .6574(2) .054(1)
    O(52) 1.3521(6) .2650(2) .6819(2) .077(2)
    O(53) 1.3202(6) .1592(2) .6588(2) .077(2)
    N(54) .5883(6) .1343(2) .5462(2) .045(1)
    O(55) .6668(6) .0782(2) .5554(2) .071(1)
    O(56) .4102(6) .1425(2) .5178(2) .075(1)
    O(7) .1443(7) .2404(2) .4667(2) .067(1)
    C(10) .1357(10) .0243(3) .2650(3) .069(2)
    Cl(1) .2700(4) -.0481(1) .2948(1) .0106(1)
    Cl(2) .2992(3) .0607(1) .2131(1) .091(1)
    Cl(3) -.1324(4) .0049(2) .2351(1) .0138(1)
    H(13) -.277(8) .169(3) .248(2) .04(1)
    H(14) -.283(8) .300(3) .240(2) .04(1)
    H(15) .066(7) .337(2) .298(2) .02(1)
    H(23) 1.122(8) .045(2) .457(2) .03(1)
    H(24) .837(10) -.035(3) .412(3) .06(2)
    H(25) .515(11) .045(3) .374(3) .07(2)
    H(33) 1.085(10) .434(3) .465(3) .07(2)
    H(34) .761(8) .509(3) .428(2) .04(1)
    H(35) .481(10) .426(3) .383(3) .05(2)
    H(43) 1.047(7) .333(2) .634(2) .02(1)
    H(45) .967(7) .136(2) .602(2) .02(1)
    H(71) .067(12) .202(4) .463(3) .07(2)
    H(73) .287(11) .251(3) .497(3) .06(2)
    H(72) .046(13) .271(4) .465(3) .08(3)
    H(10) .102(10) .061(3) .294(3) .05(2)