#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/41/1514151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1514151
loop_
_publ_author_name
'McKellar, Scott C.'
'Graham, Alexander J.'
'Allan, David R.'
'Mohideen, M Infas H'
'Morris, Russell E.'
'Moggach, Stephen A.'
_publ_section_title
;
 The effect of pressure on the post-synthetic modification of a nanoporous
 metal-organic framework.
;
_journal_issue                   8
_journal_name_full               Nanoscale
_journal_page_first              4163
_journal_page_last               4173
_journal_paper_doi               10.1039/c3nr04161a
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C33 H30 Cu3 O21.1.5CH3OH'
_chemical_formula_sum            'C34.5 H36 Cu3 O22.5'
_chemical_formula_weight         1001.28
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             12-10-02
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.695(3)
_cell_length_b                   18.695(3)
_cell_length_c                   6.9489(9)
_cell_measurement_reflns_used    1422
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2103.3(5)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4723
_diffrn_reflns_theta_full        15.812
_diffrn_reflns_theta_max         20.805
_diffrn_reflns_theta_min         3.190
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
see above for details
;
_refine_diff_density_max         1.91
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         467
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.0001609
_refine_ls_shift/su_mean         0.0000194
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.882 0.459 0.520 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1452
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0797
_reflns_limit_h_max              0
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_gt                467
_reflns_number_total             725
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.71
_oxford_diffrn_Wilson_scale      111.94
_oxford_refine_ls_r_factor_ref   0.0730
_oxford_refine_ls_scale          0.1329(11)
_oxford_reflns_number_all        685
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c3nr04161a2.cif
_cod_data_source_block           ST1002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2103.2(5)
_cod_original_sg_symbol_H-M      'P -3 m 1 '
_cod_original_formula_sum        'C34.5 H36 Cu3 O22.5 '
_cod_database_code               1514151
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT CU(1, U'S) UNTIL C(8) 
CONT H(4, X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST 0.84, 0.01 = O(4) TO H(4) 
DIST   1.39, 0.01 = O(4) TO C(8) 
DIST   1.39, 0.01 = O(5) TO C(9) 
DIST   1.258,.01= O(1) TO C(1) 
DIST   1.430,.01= O(1) TO C(7) 
DIST   1.265,.01= O(2) TO C(6) 
DIST   1.261,.01= O(3) TO C(6) 
DIST   1.499,.01= C(1) TO C(2) 
DIST   1.395,.01= C(2) TO C(3) 
DIST   1.395,.01= C(2) TO C(3,4,1,1) 
DIST   1.399,.01= C(3) TO C(4) 
DIST   1.399,.01= C(4) TO C(5) 
DIST   1.503,.01= C(4) TO C(6) 
ANGL 125,1= C(7) TO O(1) TO C(1) 
ANGL 124,1= O(1,4,1,1) TO C(1) TO O(1) 
ANGL 118,1= C(2) TO C(1) TO O(1) 
ANGL 118,1= C(2) TO C(1) TO O(1,4,1,1) 
ANGL 120,1= C(3) TO C(2) TO C(1) 
ANGL 120,1= C(3,4,1,1) TO C(2) TO C(1) 
ANGL 120,1= C(3,4,1,1) TO C(2) TO C(3) 
ANGL 120,1= C(4) TO C(3) TO C(2) 
ANGL 120,1= C(5) TO C(4) TO C(3) 
ANGL 121,1= C(6) TO C(4) TO C(3) 
ANGL 119,1= C(6) TO C(4) TO C(5) 
ANGL 120,1= C(4,4,1,1) TO C(5) TO C(4) 
ANGL 126,1= O(3) TO C(6) TO O(2) 
ANGL 117,1= C(4) TO C(6) TO O(2) 
ANGL 117,1= C(4) TO C(6) TO O(3) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = O(1) TO C(1) 
VIBR .0, 0.00200 = O(1) TO C(7) 
VIBR .0, 0.00500 = C(7) TO C(1) 
VIBR .0, 0.00200 = O(2) TO C(6) 
VIBR .0, 0.00200 = O(3) TO C(6) 
VIBR .0, 0.00200 = O(4) TO C(8) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00500 = O(1) TO O(1,4,1,1) 
VIBR .0, 0.00500 = C(2) TO O(1,4,1,1) 
VIBR .0, 0.00500 = C(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(3,4,1,1) 
VIBR .0, 0.00200 = C(2) TO C(3) 
VIBR .0, 0.00500 = C(3,4,1,1) TO C(1) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(3) TO C(3,4,1,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00500 = C(4) TO C(2) 
VIBR .0, 0.00200 = C(4) TO C(5) 
VIBR .0, 0.00200 = C(4) TO C(6) 
VIBR .0, 0.00500 = C(5) TO C(3) 
VIBR .0, 0.00500 = C(6) TO C(3) 
VIBR .0, 0.00500 = C(6) TO C(5) 
VIBR .0, 0.00500 = C(4) TO C(4,4,1,1) 
VIBR .0, 0.00500 = O(3) TO C(4) 
VIBR .0, 0.00500 = O(2) TO C(4) 
VIBR .0, 0.00500 = O(2) TO O(3) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = O(1) TO C(1) 
U(IJ) .0, 0.08000 = O(1) TO C(7) 
U(IJ) .0, 0.08000 = O(2) TO C(6) 
U(IJ) .0, 0.08000 = O(3) TO C(6) 
U(IJ) .0, 0.08000 = O(4) TO C(8) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.04000 = C(2) TO C(3,4,1,1) 
U(IJ) .0, 0.04000 = C(2) TO C(3) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(4) TO C(5) 
U(IJ) .0, 0.04000 = C(4) TO C(6) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
VIBRATION 0.0, 0.020000 = O(5) TO C(9) 
U(IJ)'S  0.0, 0.010000 = O(5) TO C(9) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x-y,z
y,-x+y,-z
-x+y,-x,z
x-y,x,-z
-x+y,y,z
x-y,-y,-z
x,x-y,z
-x,-x+y,-z
-y,-x,z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.52264(6) 0.47736(6) 0.3452(2) 0.0256 1.0000 Uani S T
O1 O 0.9112(5) 0.7039(6) 1.2514(12) 0.0845 1.0000 Uani D U
O2 O 0.6287(4) 0.5175(5) 0.4782(9) 0.0422 1.0000 Uani D U
O3 O 0.5899(4) 0.5562(5) 0.7417(9) 0.0470 1.0000 Uani D U
O4 O 0.5565(3) 0.4435(3) 0.0870(13) 0.0436 1.0000 Uani DS TU
C1 C 0.8438(6) 0.6877(11) 1.1763(17) 0.0572 1.0000 Uani DS TU
C2 C 0.8193(5) 0.6385(9) 0.9944(15) 0.0401 1.0000 Uani DS TU
C3 C 0.7442(4) 0.6170(7) 0.9078(12) 0.0394 1.0000 Uani D U
C4 C 0.7233(4) 0.5754(7) 0.7324(11) 0.0313 1.0000 Uani D U
C5 C 0.7775(4) 0.5551(9) 0.6441(14) 0.0277 1.0000 Uani DS TU
C6 C 0.6411(5) 0.5479(7) 0.6431(10) 0.0357 1.0000 Uani D U
C7 C 0.9481(14) 0.7556(19) 1.416(3) 0.0971 0.5000 Uani D U
C8 C 0.5990(4) 0.4010(4) 0.068(3) 0.0648 1.0000 Uani DS TU
H4 H 0.535(3) 0.465(3) 0.021(19) 0.0500 1.0000 Uiso DS .
H31 H 0.7071 0.6309 0.9680 0.0469 1.0000 Uiso . .
H51 H 0.7636 0.5273 0.5237 0.0330 1.0000 Uiso . .
H71 H 1.0004 0.7578 1.4461 0.1125 0.5000 Uiso . .
H72 H 0.9579 0.8109 1.3898 0.1125 0.5000 Uiso . .
H73 H 0.9105 0.7320 1.5268 0.1125 0.5000 Uiso . .
H81 H 0.6061 0.3939 -0.0700 0.0759 1.0000 Uiso . .
H82 H 0.5676 0.3468 0.1285 0.0759 1.0000 Uiso . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0288(13) 0.0288(13) 0.0265(11) 0.0009(4) -0.0009(4) 0.0198(13)
O1 0.068(7) 0.105(9) 0.082(6) -0.051(5) -0.039(5) 0.044(7)
O2 0.032(5) 0.057(6) 0.046(4) -0.011(3) -0.004(3) 0.028(5)
O3 0.035(5) 0.078(7) 0.047(4) -0.010(4) -0.007(3) 0.042(5)
O4 0.064(7) 0.064(7) 0.035(6) 0.003(2) -0.003(2) 0.056(8)
C1 0.054(6) 0.068(13) 0.054(8) -0.025(7) -0.013(3) 0.034(7)
C2 0.034(6) 0.042(11) 0.047(7) -0.011(5) -0.006(3) 0.021(5)
C3 0.026(6) 0.042(8) 0.053(5) -0.014(4) 0.000(4) 0.019(6)
C4 0.026(5) 0.032(7) 0.043(5) -0.002(4) -0.001(3) 0.020(5)
C5 0.023(4) 0.034(10) 0.029(6) 0.000(6) 0.000(3) 0.017(5)
C6 0.028(6) 0.046(9) 0.041(4) -0.003(4) -0.002(4) 0.025(7)
C7 0.08(2) 0.10(3) 0.068(16) -0.039(14) -0.029(13) 0.02(2)
C8 0.077(14) 0.077(14) 0.081(12) -0.001(5) 0.001(5) 0.068(14)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 2_666 Cu1 O3 12_556 88.0(5) yes
O3 2_666 Cu1 O2 11_665 90.9(3) yes
O3 12_556 Cu1 O2 11_665 168.8(2) yes
O3 2_666 Cu1 Cu1 2_666 83.6(2) yes
O3 12_556 Cu1 Cu1 2_666 83.6(2) yes
O2 11_665 Cu1 Cu1 2_666 85.27(19) yes
O3 2_666 Cu1 O2 . 168.8(2) yes
O3 12_556 Cu1 O2 . 90.9(3) yes
O2 11_665 Cu1 O2 . 88.1(5) yes
Cu1 2_666 Cu1 O2 . 85.27(19) yes
O3 2_666 Cu1 O4 . 94.4(3) yes
O3 12_556 Cu1 O4 . 94.4(3) yes
O2 11_665 Cu1 O4 . 96.8(3) yes
Cu1 2_666 Cu1 O4 . 177.1(3) yes
O2 . Cu1 O4 . 96.8(3) yes
C1 . O1 C7 . 125.7(8) yes
Cu1 . O2 C6 . 121.8(4) yes
Cu1 2_666 O3 C6 . 123.8(4) yes
Cu1 . O4 C8 . 127.0(9) yes
Cu1 . O4 H4 . 91(11) no
C8 . O4 H4 . 142(11) no
O1 . C1 O1 7_655 124.4(6) yes
O1 . C1 C2 . 117.7(3) yes
O1 7_655 C1 C2 . 117.7(3) yes
C1 . C2 C3 7_655 120.0(3) yes
C1 . C2 C3 . 120.0(3) yes
C3 7_655 C2 C3 . 119.9(5) yes
C2 . C3 C4 . 120.1(4) yes
C2 . C3 H31 . 120.0 no
C4 . C3 H31 . 120.0 no
C3 . C4 C5 . 120.0(4) yes
C3 . C4 C6 . 120.6(4) yes
C5 . C4 C6 . 119.3(4) yes
C4 7_655 C5 C4 . 119.9(6) yes
C4 7_655 C5 H51 . 120.0 no
C4 . C5 H51 . 120.0 no
C4 . C6 O2 . 117.6(5) yes
C4 . C6 O3 . 116.8(5) yes
O2 . C6 O3 . 125.6(5) yes
O1 . C7 H72 . 109.7 no
O1 . C7 H73 . 109.1 no
H72 . C7 H73 . 109.5 no
H82 11_665 C8 O4 . 109.5 no
H82 11_665 C8 H81 . 109.4 no
O4 . C8 H81 . 109.1 no
H82 11_665 C8 H82 . 109.9 no
O4 . C8 H82 . 109.5 no
H81 . C8 H82 . 109.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O3 2_666 1.966(7) yes
Cu1 O3 12_556 1.966(7) yes
Cu1 O2 11_665 1.965(6) yes
Cu1 Cu1 2_666 2.603(3) yes
Cu1 O2 . 1.965(6) yes
Cu1 O4 . 2.102(9) yes
O1 C1 . 1.252(6) yes
O1 C7 . 1.433(8) yes
O2 C6 . 1.248(6) yes
O3 C6 . 1.248(7) yes
O4 C8 . 1.384(8) yes
O4 H4 . 0.839(9) no
C1 C2 . 1.494(7) yes
C2 C3 7_655 1.389(5) yes
C2 C3 . 1.389(5) yes
C3 C4 . 1.393(7) yes
C3 H31 . 0.950 no
C4 C5 . 1.390(6) yes
C4 C6 . 1.491(6) yes
C5 H51 . 0.951 no
C7 H72 . 0.975 no
C7 H73 . 0.985 no
C8 H82 11_665 0.977 no
C8 H81 . 0.983 no
C8 H82 . 0.977 no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.013 283 51 ' '
2 0.333 0.667 0.464 46 11 ' '
3 0.667 0.333 0.536 46 11 ' '
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-6 13 0 x
0 6 1 x
-7 16 2 x
-8 16 3 x
-7 16 3 x
-6 15 0 x
-7 13 1 x
-4 9 0 x
0 2 4 x
#END Loops that were not found in dictionaries
