#------------------------------------------------------------------------------
#$Date: 2017-07-11 13:26:40 +0200 (mar 11 de jul de 2017) $
#$Revision: 198632 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501259.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_4501259
loop_
_publ_author_name
'Liu, Xinfang'
'Oh, Minhak'
'Lah, Myoung Soo'
_publ_section_title
;
 Adsorbate Selectivity of Isoreticular Microporous Metal--Organic
 Frameworks with Similar Static Pore Dimensions
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5064
_journal_paper_doi               10.1021/cg200983y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C14 H10 Cu N2 O4'
_chemical_formula_weight         333.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   18.621(3)
_cell_length_b                   18.621(3)
_cell_length_c                   69.793(14)
_cell_measurement_reflns_used    59496
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      1.94
_cell_volume                     20958(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'WinGX SIR-92'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            42746
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             6084
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.778
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00117(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1663P)²+17.4466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                4134
_reflns_number_total             4766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200983y_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        20957(6)
_cod_original_sg_symbol_H-M      R-3C
_cod_database_code               4501259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.17582(3) 0.38052(2) 0.067821(5) 0.0464(2) Uani 1 1 d . . .
O1 O 1.13686(16) 0.44606(14) 0.08092(3) 0.0592(6) Uani 1 1 d . . .
O2 O 1.09462(19) 0.36677(15) 0.10734(4) 0.0627(7) Uani 1 1 d . . .
O3 O 1.16107(17) 0.71905(15) 0.08194(4) 0.0615(7) Uani 1 1 d . . .
O4 O 1.1218(2) 0.75986(17) 0.10807(4) 0.0669(7) Uani 1 1 d . . .
N2 N 0.88464(17) 0.4629(2) 0.20809(4) 0.0664(9) Uani 1 1 d . . .
C1 C 1.1080(2) 0.42944(19) 0.09792(5) 0.0529(8) Uani 1 1 d . . .
C2 C 1.0878(2) 0.4900(2) 0.10696(5) 0.0573(8) Uani 1 1 d . . .
C3 C 1.1159(2) 0.5671(2) 0.09837(5) 0.0524(8) Uani 1 1 d . . .
H3 H 1.1456 0.5803 0.0866 0.063 Uiso 1 1 calc R . .
C4 C 1.0997(2) 0.6246(2) 0.10722(5) 0.0594(9) Uani 1 1 d . . .
C5 C 1.0544(3) 0.6039(3) 0.12426(6) 0.0737(12) Uani 1 1 d . A .
H5 H 1.0444 0.6437 0.1304 0.088 Uiso 1 1 calc R . .
C6 C 1.0238(3) 0.5258(3) 0.13244(7) 0.0779(12) Uani 1 1 d . . .
C7 C 1.0420(3) 0.4697(3) 0.12386(6) 0.0718(11) Uani 1 1 d . A .
H7 H 1.0230 0.4169 0.1296 0.086 Uiso 1 1 calc R . .
C8 C 1.1303(2) 0.7072(2) 0.09842(5) 0.0558(8) Uani 1 1 d . . .
N1 N 0.9763(4) 0.5060(3) 0.14915(8) 0.1054(16) Uani 0.50 1 d P A 1
H1N H 0.9762 0.5473 0.1553 0.127 Uiso 0.50 1 calc PR A 1
C9 C 0.9318(6) 0.4317(6) 0.15665(11) 0.074(2) Uani 0.50 1 d P A 1
H9A H 0.9685 0.4102 0.1607 0.088 Uiso 0.50 1 calc PR A 1
H9B H 0.8923 0.3933 0.1470 0.088 Uiso 0.50 1 calc PR A 1
C10 C 0.8846(6) 0.4365(6) 0.17384(12) 0.071(2) Uani 0.50 1 d P A 1
C11 C 0.9196(5) 0.4474(5) 0.19185(10) 0.0535(16) Uani 0.50 1 d P A 1
H11 H 0.9687 0.4442 0.1933 0.064 Uiso 0.50 1 calc PR A 1
C12 C 0.814(2) 0.437(3) 0.1721(4) 0.30(3) Uani 0.50 1 d P A 1
H12 H 0.7885 0.4261 0.1599 0.364 Uiso 0.50 1 calc PR A 1
N12 N 0.9763(4) 0.5060(3) 0.14915(8) 0.1054(16) Uani 0.50 1 d PD A 2
H12N H 0.9682 0.4610 0.1552 0.127 Uiso 0.50 1 calc PR A 2
C92 C 0.9429(9) 0.5450(12) 0.15684(16) 0.149(7) Uani 0.50 1 d PD A 2
H92A H 0.9070 0.5499 0.1471 0.178 Uiso 0.50 1 calc PR A 2
H92B H 0.9877 0.6018 0.1599 0.178 Uiso 0.50 1 calc PR A 2
C102 C 0.8923(7) 0.5087(9) 0.17458(14) 0.098(3) Uani 0.50 1 d P A 2
C112 C 0.9274(5) 0.5008(7) 0.19173(12) 0.071(2) Uani 0.50 1 d P A 2
H112 H 0.9859 0.5238 0.1920 0.085 Uiso 0.50 1 calc PR A 2
C122 C 0.8120(12) 0.471(2) 0.1745(2) 0.197(16) Uani 0.50 1 d P A 2
H122 H 0.7835 0.4573 0.1626 0.236 Uiso 0.50 1 calc PR A 2
C13 C 0.7706(4) 0.4533(6) 0.18979(10) 0.146(3) Uani 1 1 d . . .
H13 H 0.7243 0.4615 0.1888 0.176 Uiso 1 1 calc R A 1
C14 C 0.8093(3) 0.4544(4) 0.20687(7) 0.0869(14) Uani 1 1 d . A .
H14 H 0.7801 0.4487 0.2185 0.104 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O4 170.59(11) . 18_754
O1 Cu1 O3 88.51(12) . 2_755
O4 Cu1 O3 89.21(13) 18_754 2_755
O1 Cu1 O2 91.01(12) . 17_554
O4 Cu1 O2 88.92(14) 18_754 17_554
O3 Cu1 O2 165.51(10) 2_755 17_554
O1 Cu1 N2 95.10(12) . 28_665
O4 Cu1 N2 94.30(12) 18_754 28_665
O3 Cu1 N2 102.07(11) 2_755 28_665
O2 Cu1 N2 92.40(12) 17_554 28_665
O1 Cu1 Cu1 85.85(7) . 17_554
O4 Cu1 Cu1 84.81(7) 18_754 17_554
O3 Cu1 Cu1 83.11(7) 2_755 17_554
O2 Cu1 Cu1 82.41(7) 17_554 17_554
N2 Cu1 Cu1 174.74(9) 28_665 17_554
C1 O1 Cu1 122.2(2) . .
C1 O2 Cu1 123.9(2) . 17_554
C8 O3 Cu1 124.0(2) . 3_775
C8 O4 Cu1 122.9(2) . 18_764
C14 N2 C112 108.4(5) . .
C14 N2 C11 119.5(4) . .
C112 N2 C11 39.2(5) . .
C14 N2 Cu1 122.8(3) . 34_665
C112 N2 Cu1 118.0(4) . 34_665
C11 N2 Cu1 117.5(4) . 34_665
O2 C1 O1 125.3(3) . .
O2 C1 C2 118.3(3) . .
O1 C1 C2 116.4(3) . .
C7 C2 C3 120.4(3) . .
C7 C2 C1 120.3(3) . .
C3 C2 C1 119.3(3) . .
C4 C3 C2 119.2(3) . .
C3 C4 C5 119.9(3) . .
C3 C4 C8 119.7(3) . .
C5 C4 C8 120.4(3) . .
C6 C5 C4 120.9(4) . .
C7 C6 C5 118.9(4) . .
C7 C6 N1 121.5(4) . .
C5 C6 N1 119.6(4) . .
C6 C7 C2 120.6(4) . .
O3 C8 O4 125.1(4) . .
O3 C8 C4 117.9(3) . .
O4 C8 C4 116.9(3) . .
C9 N1 C6 126.4(6) . .
N1 C9 C10 109.4(7) . .
C12 C10 C11 118.7(14) . .
C12 C10 C9 122.3(14) . .
C11 C10 C9 118.8(8) . .
C10 C11 N2 121.9(7) . .
C10 C12 C13 122(2) . .
C122 C102 C112 114.8(10) . .
C122 C102 C92 122.4(11) . .
C112 C102 C92 122.1(10) . .
N2 C112 C102 125.6(8) . .
C13 C122 C102 121.8(14) . .
C122 C13 C14 118.7(10) . .
C122 C13 C12 25(3) . .
C14 C13 C12 110.9(15) . .
N2 C14 C13 124.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.933(2) .
Cu1 O4 1.946(3) 18_754
Cu1 O3 1.968(2) 2_755
Cu1 O2 1.989(3) 17_554
Cu1 N2 2.149(3) 28_665
Cu1 Cu1 2.6466(8) 17_554
O1 C1 1.276(4) .
O2 C1 1.251(4) .
O2 Cu1 1.989(3) 17_554
O3 C8 1.254(4) .
O3 Cu1 1.968(2) 3_775
O4 C8 1.264(4) .
O4 Cu1 1.946(3) 18_764
N2 C14 1.334(5) .
N2 C112 1.369(9) .
N2 C11 1.407(8) .
N2 Cu1 2.149(3) 34_665
C1 C2 1.494(5) .
C2 C7 1.394(5) .
C2 C3 1.395(5) .
C3 C4 1.392(4) .
C4 C5 1.396(5) .
C4 C8 1.480(5) .
C5 C6 1.392(6) .
C6 C7 1.385(6) .
C6 N1 1.397(6) .
N1 C9 1.314(10) .
C9 C10 1.517(11) .
C10 C12 1.32(4) .
C10 C11 1.383(11) .
C12 C13 1.59(4) .
C92 C102 1.497(15) .
C102 C122 1.30(2) .
C102 C112 1.406(14) .
C122 C13 1.26(2) .
C13 C14 1.387(7) .
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
1 0.000 0.000 0.000 501.6 80.7
2 -0.006 0.428 0.000 7307.7 776.6
3 0.000 0.000 0.500 501.6 80.7
4 0.333 0.667 0.167 502.8 81.0
5 0.333 0.667 0.667 502.7 81.0
6 0.667 0.333 0.333 502.5 80.9
7 0.667 0.333 0.833 502.7 81.0
