#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:00:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/84/4348482.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_4348482
loop_
_publ_author_name
'De, Dinesh'
'Pal, Tapan K.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 A Porous Cu(II)-MOF with Proline Embellished Cavity: Cooperative
 Catalysis for the Baylis-Hillman Reaction.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6842
_journal_page_last               6844
_journal_paper_doi               10.1021/acs.inorgchem.6b01211
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C22 H8 Cu2 N O10'
_chemical_formula_sum            'C22 H8 Cu2 N O10'
_chemical_formula_weight         573.37
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   18.586(5)
_cell_length_b                   18.586(5)
_cell_length_c                   38.461(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.19
_cell_volume                     11506(5)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            27502
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2565
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+17.0253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3701
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01211_si_002.cif
_cod_data_source_block           LCuPRO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4348482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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
C1 C 0.3598(2) 0.9073(2) -0.02702(9) 0.0362(8) Uani 1 1 d .
C2 C 0.2806(2) 0.8491(2) -0.04399(9) 0.0385(9) Uani 1 1 d .
C3 C 0.2652(3) 0.8636(3) -0.07770(10) 0.0482(10) Uani 1 1 d .
H3 H 0.3040 0.9134 -0.0892 0.058 Uiso 1 1 calc R
C4 C 0.5478(2) 0.9074(2) -0.02702(9) 0.0369(9) Uani 1 1 d .
C5 C 0.5687(2) 0.8490(2) -0.04394(9) 0.0379(9) Uani 1 1 d .
C6 C 0.5537(2) 0.7767(2) -0.02689(9) 0.0362(8) Uani 1 1 d .
H9 H 0.5334 0.7665 -0.0037 0.043 Uiso 1 1 calc R
C7 C 0.5984(3) 0.8636(2) -0.07775(10) 0.0468(10) Uani 1 1 d .
H11 H 0.6090 0.9132 -0.0892 0.056 Uiso 1 1 calc R
C8 C 0.6127(3) 0.8065(3) -0.09499(11) 0.0491(11) Uani 1 1 d .
C9 C 0.6405(3) 0.8203(3) -0.13203(11) 0.0553(13) Uani 1 1 d .
C10A C 0.7036(8) 0.8968(6) -0.1430(2) 0.068(3) Uani 0.50 1 d P
C10B C 0.7047(8) 0.8074(7) -0.1425(3) 0.069(3) Uani 0.50 1 d P
C11A C 0.6049(7) 0.8489(6) -0.1556(2) 0.066(3) Uani 0.50 1 d P
H20 H 0.5641 0.8619 -0.1480 0.079 Uiso 0.50 1 calc PR
C11B C 0.6050(8) 0.7554(6) -0.1554(2) 0.072(3) Uani 0.50 1 d P
H21 H 0.5642 0.7015 -0.1479 0.086 Uiso 0.50 1 calc PR
N1A N 0.7578(13) 0.7896(15) -0.1192(6) 0.105(7) Uani 0.25 1 d P
N1B N 0.7568(14) 0.9690(16) -0.1192(5) 0.111(8) Uani 0.25 1 d P
O2 O 0.51812(18) 0.88967(15) 0.00346(6) 0.0434(7) Uani 1 1 d .
O3 O 0.58856(16) 1.03039(16) 0.04400(6) 0.0458(7) Uani 1 1 d .
O4 O 0.44177(19) 1.03045(16) 0.04401(6) 0.0463(7) Uani 1 1 d .
O5 O 0.37163(16) 0.88979(16) 0.00349(6) 0.0422(7) Uani 1 1 d .
OW1 O 0.4408(2) 0.8820(2) 0.07659(9) 0.0776(11) Uani 1 1 d .
Cu1 Cu 0.47633(3) 0.95271(2) 0.028318(9) 0.02633(16) Uani 1 1 d .
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
O3 C1 O5 124.7(3) 10_675 .
O3 C1 C2 117.9(3) 10_675 .
O5 C1 C2 117.4(3) . .
C3 C2 C6 119.9(3) . 2_665
C3 C2 C1 120.0(3) . .
C6 C2 C1 120.0(3) 2_665 .
C2 C3 C8 120.7(4) . 2_665
O4 C4 O2 124.7(3) 10_675 .
O4 C4 C5 118.1(3) 10_675 .
O2 C4 C5 117.2(3) . .
C7 C5 C6 119.9(3) . .
C7 C5 C4 119.7(3) . .
C6 C5 C4 120.2(3) . .
C2 C6 C5 119.7(3) 3_565 .
C5 C7 C8 120.6(4) . .
C7 C8 C3 119.2(4) . 3_565
C7 C8 C9 120.5(4) . .
C3 C8 C9 120.3(4) 3_565 .
C11A C9 C11B 78.2(6) . .
C11A C9 C10A 74.0(7) . .
C11B C9 C10A 119.3(6) . .
C11A C9 C10B 119.8(6) . .
C11B C9 C10B 74.8(7) . .
C10A C9 C10B 74.3(6) . .
C11A C9 C8 120.1(5) . .
C11B C9 C8 119.9(5) . .
C10A C9 C8 120.7(5) . .
C10B C9 C8 120.0(5) . .
C9 C10A C11B 121.2(9) . 16_664
C9 C10A N1B 124.8(11) . .
C11B C10A N1B 113.8(12) 16_664 .
C9 C10B C11A 119.5(9) . 16_664
C9 C10B N1A 126.0(11) . .
C11A C10B N1A 114.3(12) 16_664 .
C9 C11A C10B 120.5(8) . 16_664
C9 C11B C10A 119.4(8) . 16_664
C4 O2 Cu1 123.3(2) . .
C1 O3 Cu1 124.3(2) 10_675 .
C4 O4 Cu1 124.4(2) 10_675 .
C1 O5 Cu1 123.3(2) . .
O3 Cu1 O5 167.48(10) . .
O3 Cu1 O4 88.99(13) . .
O5 Cu1 O4 89.79(12) . .
O3 Cu1 O2 89.80(12) . .
O5 Cu1 O2 88.70(12) . .
O4 Cu1 O2 167.49(10) . .
O3 Cu1 OW1 94.18(13) . .
O5 Cu1 OW1 98.34(13) . .
O4 Cu1 OW1 94.04(13) . .
O2 Cu1 OW1 98.46(13) . .
O3 Cu1 Cu1 83.44(7) . 10_675
O5 Cu1 Cu1 84.04(7) . 10_675
O4 Cu1 Cu1 83.46(7) . 10_675
O2 Cu1 Cu1 84.03(7) . 10_675
OW1 Cu1 Cu1 176.57(11) . 10_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.256(4) 10_675
C1 O5 1.266(4) .
C1 C2 1.474(5) .
C2 C3 1.383(5) .
C2 C6 1.391(5) 2_665
C3 C8 1.390(5) 2_665
C4 O4 1.254(4) 10_675
C4 O2 1.267(4) .
C4 C5 1.476(5) .
C5 C7 1.385(5) .
C5 C6 1.392(5) .
C6 C2 1.391(5) 3_565
C7 C8 1.385(5) .
C8 C3 1.390(5) 3_565
C8 C9 1.494(5) .
C9 C11A 1.377(10) .
C9 C11B 1.379(11) .
C9 C10A 1.382(11) .
C9 C10B 1.388(11) .
C10A C11B 1.401(12) 16_664
C10A N1B 1.51(2) .
C10B C11A 1.409(12) 16_664
C10B N1A 1.49(2) .
C11A C10B 1.409(12) 16_664
C11B C10A 1.401(12) 16_664
O2 Cu1 1.949(2) .
O3 C1 1.256(4) 10_675
O3 Cu1 1.946(3) .
O4 C4 1.254(4) 10_675
O4 Cu1 1.947(3) .
O5 Cu1 1.947(2) .
OW1 Cu1 2.178(3) .
Cu1 Cu1 2.6575(8) 10_675
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 -0.083 -0.064 -0.002 7261 1656 ' '
