data_EUCOK16_publ

_pd_block_id
  2014-02-25T10:01|EUFORMBTCNEW3|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-02-25T10:01
_audit_author_name                     ceak
_audit_update_record
; 2014-02-25T10:01  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Rietveld refinement of EU@COK-16                                           #
# as published in                                                            #
# Eu@COK-16, a host sensitized, hybrid luminescent MOF                       #
# with as authors                                                            #
# D. Mustafa, I. G. N. Silva, S. R. Bajpe, J. A. Martens,                    #
# C. E. A. Kirschhock, E. Breynaert, and H. F. Brito                         #
#=============================================================================

_refine_ls_shift/su_max                1.91
_refine_ls_shift/su_mean               0.81
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           49
_refine_ls_goodness_of_fit_all         2.10
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

#==============================================================================

# Phase information from GSAS

_pd_phase_name
    "EU@COK-16"
_cell_length_a                         26.3707(4)
_cell_length_b                         26.3707
_cell_length_c                         26.3707
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           18338.5(8)
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "F m -3 m"

#==============================================================================

# 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
Cu
Cu1     0.5          0.2141       0.2141       1.0        Uiso   0.0289(6)    48
C 
C1      0.20288      0.0691       0.20288      1.0        Uiso   0.0083(11)   96
C 
C2      0.17739      0.1127       0.17739      1.0        Uiso   0.0083(11)   96
C 
C3      0.13407      0.13407      0.199        1.0        Uiso   0.0083(11)   96
O 
Obtc    0.24319      0.05277      0.18317      1.0        Uiso   0.0083(11)  192
P 
P1      0.5          1.0          0.5          0.7684(9)  Uiso   0.07709(3)    4
W 
W1      0.40475      1.0          0.59525      0.7684(9)  Uiso   0.07709(3)   48
O 
O1      0.45382      0.95382      0.54618      0.3842(4)  Uiso   0.07709(3)   32
O 
O2      0.36882      0.95209      0.54791      0.7684(9)  Uiso   0.07709(3)   96
O 
O3      0.14183      0.0          0.14183      0.7684(9)  Uiso   0.07709(3)   48
O 
OCu     0.5          0.155(1)     0.155(1)     0.937(4)   Uiso   0.0466(2)    48
Eu
EU1     0.5          1.0          0.3021(5)    0.1283(1)  Uiso   0.069(5)     24
O 
OEu     0.2371(6)    0.0798(6)    0.0          0.1292(3)  Uiso   0.030(8)     96
C 
C10     0.5          0.0674(1)    0.1292(5)    0.0416(2)  Uiso   0.0275       96
C 
C11     0.5         -0.00383(3)   0.0743(9)    0.0416(2)  Uiso   0.0275       96
C 
C12     0.5          0.01594(2)   0.12235(4)   0.0416(2)  Uiso   0.0275       96
C 
C13     0.5          0.09915(2)   0.08808(2)   0.0416(2)  Uiso   0.0275       96
C 
C14     0.5          0.0278(4)    0.03316(6)   0.0416(2)  Uiso   0.0275       96
C 
C15     0.5          0.0793(4)    0.04004(1)   0.0416(2)  Uiso   0.0275       96
C 
C16     0.5         -0.01877(1)   0.16740(4)   0.0416(2)  Uiso   0.0275       96
C 
C17     0.5          0.15552(2)   0.09562(3)   0.0416(2)  Uiso   0.0275       96
C 
C18     0.5          0.0062(5)   -0.01943(1)   0.0416(2)  Uiso   0.0275       96
O 
O19     0.5         -0.00014(1)   0.21264(1)   0.0416(2)  Uiso   0.0275       96
O 
O20     0.5          0.18538(3)   0.0568(4)    0.0416(2)  Uiso   0.0275       96
O 
O21     0.5          0.0360(6)   -0.0581(8)    0.0416(2)  Uiso   0.0275       96
O 
O22     0.5         -0.06725(1)   0.16092(1)   0.0416(2)  Uiso   0.0275       96
O 
O23     0.5          0.17415(1)   0.1408(4)    0.0416(2)  Uiso   0.0275       96
O 
O24     0.5         -0.0422(5)   -0.02591(9)   0.0416(2)  Uiso   0.0275       96
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C6.75 Cu Eu0.06 O8.26 P0.06 W0.77"
_chemical_formula_weight               429.73
_cell_formula_units_Z                  48

#==============================================================================

# Powder diffraction data for histogram  1

_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.0
_diffrn_radiation_wavelength           1.5405
_diffrn_radiation_type                 'Cu K\a~1~'
_pd_proc_ls_prof_R_factor              0.0472
_pd_proc_ls_prof_wR_factor             0.0853
_pd_proc_ls_prof_wR_expected           0.0235
_refine_ls_R_Fsqd_factor               0.1197

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    1647.81     2:   -1645.24     3:    892.194     4:   -525.501    
      5:    363.656     6:   -338.475     7:    116.788     8:    26.9178    
      9:   -77.1576    10:    45.1334    11:   -44.0048    12:    38.3595    
     13:   -32.6968    14:   -11.6566    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      3.1500    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        0.00328
_exptl_absorpt_correction_T_max        0.02315

_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)   =    1.509 #2(GV)   =   -1.474 #3(GW)   =    0.891
 #4(GP)   =    0.866 #5(LX)   =    3.726 #6(LY)   =   23.022
 #7(S/L)  =   0.0194 #8(H/L)  =   0.0272
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.007 #15(L22) =    0.012 #16(L33) =   -0.008
 #17(L12) =   -0.021 #18(L13) =    0.022 #19(L23) =   -0.037
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00500
_pd_proc_info_datetime                 2014-02-25T10:01:52
_pd_calc_method                        "Rietveld Refinement"

_pd_meas_number_of_points              6699
_pd_proc_number_of_points              6699

_reflns_number_total                   242
_reflns_limit_h_min                    1
_reflns_limit_h_max                    20
_reflns_limit_k_min                    0
_reflns_limit_k_max                    14
_reflns_limit_l_min                    0
_reflns_limit_l_max                    11
_reflns_d_resolution_high              1.346
_reflns_d_resolution_low               15.225
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
