data_IWWCAL_publ														
														
_pd_block_id														
	2016-01-05T09:09|IWWCAL12PAPER|ceak|stadip													
														
_audit_creation_method	from EXP file using GSAS2CIF													
_audit_creation_date	2016-01-05T09:09													
_audit_author_name	ceak													
_audit_update_record														
;	2016-01-05T09:09	Initial	CIF	as	created	by	GSAS2CIF							
;														
														
#=============================================================================														
#	Rietveld	refinement	of	IWW	obtained	from	synthesis	using	#					
#	azonia-spiro	"[4,"	4]	nonane	as	structure	directing	agent	#					
#	#													
#	#													
#	Ge	was	assumed	to	occupy	sites	4-Jan	in	a	ratio	according	to	observed	#
#	content.	Si-O	bonds	and	O-O	distances	were	constrained	to	1.6	#			
#	and	"2.7A,"	respectively	(weight	0.5)	#								
#	Measurement	occurred	at	BM01B	(Swiss	Norwegian	Beam	"Lines,"	SNBL)	#				
#	at	the	European	Synchrotron	Radiation	Facility	"(ESRF),"	"Grenoble,"	France	#				
#	with	a	wavelength	of	0.50493A	#								
#=============================================================================														
														
_refine_ls_shift/su_max	0.04													
_refine_ls_shift/su_mean	0.01													
_computing_structure_refinement	GSAS													
_refine_ls_number_parameters	187													
_refine_ls_goodness_of_fit_all	1.29													
_refine_ls_number_restraints	171													
_refine_ls_matrix_type	full													
#==============================================================================														
														
_pd_phase_name														
	"IWW azonia spiro templated, calcined"													
_cell_length_a	42.0350(11)													
_cell_length_b	12.96247(34)													
_cell_length_c	12.6702(5)													
_cell_angle_alpha	90													
_cell_angle_beta	90													
_cell_angle_gamma	90													
_cell_volume	6903.7(4)													
_symmetry_cell_setting	orthorhombic													
_symmetry_space_group_name_H-M	P b a m													
loop_	_symmetry_equiv_pos_site_id	_symmetry_equiv_pos_as_xyz												
	1	"+x,+y,+z"												
	2	"-x+1/2,+y+1/2,+z"												
	3	"+x+1/2,-y+1/2,+z"												
	4	"-x,-y,+z"												
	-1	"-x,-y,-z"												
	-2	"+x+1/2,-y+1/2,-z"												
	-3	"-x+1/2,+y+1/2,-z"												
	-4	"+x,+y,-z"												
														
#	ATOMIC	COORDINATES	AND	DISPLACEMENT	PARAMETERS									
														
														
loop_														
	_atom_site_type_symbol													
	_atom_site_label													
	_atom_site_fract_x													
	_atom_site_fract_y													
	_atom_site_fract_z													
	_atom_site_occupancy													
	_atom_site_thermal_displace_type													
	_atom_site_U_iso_or_equiv													
	_atom_site_symmetry_multiplicity													
Ge														
Ge1	0.38351(25)	0.9049(7)	0.1232(5)	0.185	Uiso	0.0447(9)	8							
Ge														
Ge2	0.42067(20)	0.7063(7)	0.1267(5)	0.185	Uiso	0.0555(7)	8							
Ge														
Ge3	0.35514(23)	0.5785(8)	0.1262(6)	0.185	Uiso	0.0704(8)	8							
Ge														
Ge4	0.31725(21)	0.7781(9)	0.1245(6)	0.185	Uiso	0.0649(11)	8							
Si														
Si1	0.38351(25)	0.9049(7)	0.1232(5)	0.815	Uiso	0.0447(9)	8							
Si														
Si2	0.42067(20)	0.7063(7)	0.1267(5)	0.815	Uiso	0.0555(7)	8							
Si														
Si3	0.35514(23)	0.5785(8)	0.1262(6)	0.815	Uiso	0.0704(8)	8							
Si														
Si4	0.31725(21)	0.7781(9)	0.1245(6)	0.815	Uiso	0.0649(11)	8							
Si														
Si5	0.37956(32)	0.9057(8)	0.5	1	Uiso	0.0187(23)	4							
Si														
Si6	0.42134(28)	0.6916(9)	0.5	1	Uiso	0.0187(23)	4							
Si														
Si7	0.35846(31)	0.5655(9)	0.5	1	Uiso	0.0187(23)	4							
Si														
Si8	0.31672(30)	0.7792(10)	0.5	1	Uiso	0.0187(23)	4							
Si														
Si9	0.35227(21)	0.4112(7)	0.3002(7)	1	Uiso	0.0187(23)	8							
Si														
Si10	0.37995(24)	0.0595(7)	0.3036(6)	1	Uiso	0.0187(23)	8							
Si														
Si11	0.27791(23)	0.8602(8)	0.3056(7)	1	Uiso	0.0187(23)	8							
Si														
Si12	0.46111(19)	0.6179(7)	0.3012(6)	1	Uiso	0.0187(23)	8							
Si														
Si13	0.28973(23)	0.2970(8)	0.3717(6)	1	Uiso	0.0187(23)	8							
Si														
Si14	0.30867(23)	0.0789(8)	0.3707(5)	1	Uiso	0.0187(23)	8							
Si														
Si15	0.40764(25)	0.2678(8)	0.3763(6)	1	Uiso	0.0187(23)	8							
Si														
Si16	0.46629(21)	0.4062(8)	0.3758(6)	1	Uiso	0.0187(23)	8							
O														
O1	0.4070(4)	0.8159(8)	0.1794(5)	1	Uiso	0.001(4)	8							
O														
O2	0.3948(5)	0.9134(9)	0	1	Uiso	0.001(4)	4							
O														
O3	0.34625(26)	0.8629(12)	0.1295(18)	1	Uiso	0.001(4)	8							
O														
O4	0.3861(4)	0.0130(7)	0.1850(5)	1	Uiso	0.001(4)	8							
O														
O5	0.4265(4)	0.7291(13)	0	1	Uiso	0.001(4)	4							
O														
O6	0.39209(26)	0.6187(11)	0.1397(18)	1	Uiso	0.001(4)	8							
O														
O7	0.45249(24)	0.6675(9)	0.1851(5)	1	Uiso	0.001(4)	8							
O														
O8	0.3474(6)	0.5644(12)	0	1	Uiso	0.001(4)	4							
O														
O9	0.3307(4)	0.6674(10)	0.1750(8)	1	Uiso	0.001(4)	8							
O														
O10	0.34993(31)	0.4689(7)	0.1862(5)	1	Uiso	0.001(4)	8							
O														
O11	0.3081(4)	0.7560(17)	0	1	Uiso	0.001(4)	4							
O														
O12	0.28597(26)	0.8161(10)	0.1877(5)	1	Uiso	0.001(4)	8							
O														
O13	0.4010(4)	0.7999(10)	0.5	1	Uiso	0.001(4)	4							
O														
O14	0.34146(30)	0.8766(11)	0.5	1	Uiso	0.001(4)	4							
O														
O15	0.3876(4)	0.9729(8)	0.39384(27)	1	Uiso	0.001(4)	8							
O														
O16	0.39644(32)	0.5942(11)	0.5	1	Uiso	0.001(4)	4							
O														
O17	0.44381(26)	0.6865(8)	0.39422(28)	1	Uiso	0.001(4)	8							
O														
O18	0.3371(5)	0.6711(11)	0.5	1	Uiso	0.001(4)	4							
O														
O19	0.34999(30)	0.4977(9)	0.39438(28)	1	Uiso	0.001(4)	8							
O														
O20	0.29408(28)	0.7836(11)	0.39438(28)	1	Uiso	0.001(4)	8							
O														
O21	0.32319(21)	0.3291(9)	0.3135(10)	1	Uiso	0.001(4)	8							
O														
O22	0.38650(22)	0.3509(10)	0.3096(11)	1	Uiso	0.001(4)	8							
O														
O23	0.34330(20)	0.1012(10)	0.3162(14)	1	Uiso	0.001(4)	8							
O														
O24	0.40486(28)	0.1551(7)	0.3205(12)	1	Uiso	0.001(4)	8							
O														
O25	0.23941(20)	0.8649(8)	0.3225(11)	1	Uiso	0.001(4)	8							
O														
O26	0.29323(28)	0.9749(8)	0.3190(14)	1	Uiso	0.001(4)	8							
O														
O27	0.4483(4)	0.4981(6)	0.3091(9)	1	Uiso	0.001(4)	8							
O														
O28	0.49942(14)	0.6186(15)	0.3198(10)	1	Uiso	0.001(4)	8							
O														
O29	0.2924(5)	0.3185(18)	0.5	1	Uiso	0.001(4)	4							
O														
O30	0.28383(22)	0.1741(7)	0.3498(15)	1	Uiso	0.001(4)	8							
O														
O31	0.3130(7)	0.0631(13)	0.5	1	Uiso	0.001(4)	4							
O														
O32	0.3951(5)	0.2622(19)	0.5	1	Uiso	0.001(4)	4							
O														
O33	0.44512(25)	0.3016(9)	0.3743(16)	1	Uiso	0.001(4)	8							
O														
O34	0.4718(6)	0.4427(15)	0.5	1	Uiso	0.001(4)	4							
														
_chemical_formula_sum	Ge1 O38 Si18													
_cell_formula_units_Z	16													
														
														
_diffrn_radiation_probe	x-ray													
_diffrn_radiation_polarisn_ratio	0.95													
_diffrn_radiation_wavelength	0.504934													
_pd_proc_ls_prof_R_factor	0.0846													
_pd_proc_ls_prof_wR_factor	0.0975													
_pd_proc_ls_prof_wR_expected	0.0449													
_refine_ls_R_Fsqd_factor	0.06382													
														
_pd_proc_ls_background_function														
;	GSAS	Background	function	number	1	with	18	terms.						
	Shifted	Chebyshev	function	of	1st	kind								
	1:00	219.045	2:00	-197.148	3:00	-45.2493	4:00	2.21479						
	5:00	2.26203	6:00	-12.5321	7:00	43.9769	8:00	-21.9541						
	9:00	-14.1391	10:00	29.3758	11:00	-19.2888	12:00	11.6077						
	13:00	-1.70947	14:00	-8.834450E-0215:	-8.94266	16:00	15.0116							
	17:00	-6.85744	18:00	7.89629										
;														
														
_exptl_absorpt_process_details														
;	GSAS	Absorption/surface	roughness	correction:	function	number	0							
	Debye-Scherrer	absorption	correction											
Term	(=	MU.r/wave)	=	0.97152										
Correction	is	not	refined.											
;														
_exptl_absorpt_correction_T_min	0.44094													
_exptl_absorpt_correction_T_max	0.44399													
														
_pd_proc_ls_profile_function														
;														
	CW	Profile	function	number	3	with	19	terms						
	Pseudovoigt	profile	coefficients	as	parameterized	in								
	P.	"Thompson,"	D.E.	Cox	&	J.B.	Hastings	(1987).	J.	Appl.	"Cryst.,20,79-83."			
	Asymmetry	correction	of	L.W.	"Finger,"	D.E.	Cox	&	A.	P.	Jephcoat	(1994).		
	J.	Appl.	"Cryst.,27,892-900."											
	#1(GU)	=	0	#2(GV)	=	-0.023	#3(GW)	=	0.147					
	#4(GP)	=	0	#5(LX)	=	1.258	#6(LY)	=	4.043					
	#7(S/L)	=	0.0006	#8(H/L)	=	0.0034								
	#9(trns)	=	0	#10(shft)=	0									
	#11(stec)=	0	#12(ptec)=	0	#13(sfec)=	0								
	#14(L11)	=	0.003	#15(L22)	=	0.001	#16(L33)	=	0.345					
	#17(L12)	=	0.007	#18(L13)	=	0.026	#19(L23)	=	0.005					
	Peak	tails	are	ignored	where	the	intensity	is	below	0.003	times	the	peak	
;														
_pd_proc_ls_peak_cutoff	0.003													
_pd_proc_info_datetime	2016-01-05T09:09:17													
_pd_calc_method	Rietveld Refinement													
														
_pd_meas_2theta_range_min	1.03													
_pd_meas_2theta_range_max	45.529													
_pd_meas_2theta_range_inc	0.003													
_pd_proc_2theta_range_min	1.002448													
_pd_proc_2theta_range_max	45.50145													
_pd_proc_2theta_range_inc	0.003													
_pd_meas_number_of_points	14834													
_pd_proc_number_of_points	14834													
_reflns_number_total	4108													
_reflns_limit_h_min	0													
_reflns_limit_h_max	43													
_reflns_limit_k_min	0													
_reflns_limit_k_max	13													
_reflns_limit_l_min	0													
_reflns_limit_l_max	13													
_reflns_d_resolution_high	0.976													
_reflns_d_resolution_low	12.67													
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#														
