#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214298.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_7214298
loop_
_publ_author_name
'Kojtari, Arben'
'Carroll, Patrick J.'
'Ji, Hai-Feng'
_publ_section_title
;
 Metal organic framework (MOF) micro/nanopillars
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2885
_journal_paper_doi               10.1039/c4ce00172a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C9 H10 Cu O9'
_chemical_formula_weight         325.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.471(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7778(7)
_cell_length_b                   18.8206(18)
_cell_length_c                   8.5384(8)
_cell_measurement_temperature    143(1)
_cell_volume                     1088.16(18)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0056
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            37602
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0194
_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)+(0.0203P)²+1.2057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                2474
_reflns_number_total             2488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00172a3.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_database_code               7214298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu1 Cu 0.28800(3) 0.225703(9) 0.67920(2) 0.01069(6) Uani 1 1 d
O1 O 0.21325(19) 0.37290(6) 0.76454(13) 0.0192(2) Uani 1 1 d
O2 O 0.26282(17) 0.31014(6) 0.55002(12) 0.0138(2) Uani 1 1 d
O3 O 0.20327(17) 0.63714(6) 0.70946(13) 0.0151(2) Uani 1 1 d
O4 O 0.24091(17) 0.68863(6) 0.47757(13) 0.0162(2) Uani 1 1 d
O5 O 0.30147(19) 0.41493(6) 0.04327(13) 0.0189(2) Uani 1 1 d
O6 O 0.2329(2) 0.52871(7) 0.00008(14) 0.0289(3) Uani 1 1 d
O7 O 0.55452(18) 0.25524(7) 0.75611(15) 0.0242(3) Uani 1 1 d
O8 O 0.37653(18) 0.16942(6) 0.46243(13) 0.0199(2) Uani 1 1 d
O9 O -0.00047(17) 0.21053(6) 0.64473(15) 0.0197(2) Uani 1 1 d
C1 C 0.2468(2) 0.43450(8) 0.52193(17) 0.0102(3) Uani 1 1 d
C2 C 0.2392(2) 0.50185(8) 0.58888(16) 0.0103(3) Uani 1 1 d
C3 C 0.2435(2) 0.56206(7) 0.49336(17) 0.0104(3) Uani 1 1 d
C4 C 0.2545(2) 0.55462(8) 0.33173(17) 0.0120(3) Uani 1 1 d
C5 C 0.2607(2) 0.48730(8) 0.26466(17) 0.0116(3) Uani 1 1 d
C6 C 0.2579(2) 0.42732(7) 0.35995(17) 0.0112(3) Uani 1 1 d
C7 C 0.2407(2) 0.36894(8) 0.62158(17) 0.0114(3) Uani 1 1 d
C8 C 0.2295(2) 0.63497(8) 0.56335(17) 0.0110(3) Uani 1 1 d
C9 C 0.2632(2) 0.48045(8) 0.09111(18) 0.0147(3) Uani 1 1 d
H2 H 0.2227 0.5062 0.6970 0.020 Uiso 1 1 d
H4 H 0.2529 0.5956 0.2684 0.020 Uiso 1 1 d
H5 H 0.2807 0.4134 -0.0579 0.020 Uiso 1 1 d
H6 H 0.2601 0.3809 0.3155 0.020 Uiso 1 1 d
H7a H 0.6262 0.2778 0.6934 0.020 Uiso 1 1 d
H7b H 0.6240 0.2451 0.8361 0.020 Uiso 1 1 d
H8a H 0.4841 0.1731 0.4159 0.020 Uiso 1 1 d
H8b H 0.3677 0.1242 0.4750 0.020 Uiso 1 1 d
H9a H -0.0721 0.2388 0.5870 0.020 Uiso 1 1 d
H9b H -0.0387 0.1703 0.6184 0.020 Uiso 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'
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 Cu1 O2 174.07(5) 2_546 .
O3 Cu1 O7 94.10(5) 2_546 .
O2 Cu1 O7 90.88(5) . .
O3 Cu1 O9 87.57(5) 2_546 .
O2 Cu1 O9 88.37(5) . .
O7 Cu1 O9 166.06(6) . .
O3 Cu1 O8 89.71(4) 2_546 .
O2 Cu1 O8 86.42(4) . .
O7 Cu1 O8 97.72(5) . .
O9 Cu1 O8 96.13(5) . .
C7 O2 Cu1 116.61(9) . .
C8 O3 Cu1 120.85(10) . 2_556
C2 C1 C6 119.98(13) . .
C2 C1 C7 120.89(13) . .
C6 C1 C7 119.12(13) . .
C1 C2 C3 119.78(13) . .
C4 C3 C2 120.02(13) . .
C4 C3 C8 119.57(13) . .
C2 C3 C8 120.37(13) . .
C5 C4 C3 120.22(13) . .
C4 C5 C6 119.76(13) . .
C4 C5 C9 119.36(13) . .
C6 C5 C9 120.85(13) . .
C5 C6 C1 120.24(13) . .
O1 C7 O2 123.16(13) . .
O1 C7 C1 121.06(13) . .
O2 C7 C1 115.78(13) . .
O4 C8 O3 124.35(13) . .
O4 C8 C3 119.86(13) . .
O3 C8 C3 115.79(13) . .
O6 C9 O5 122.05(14) . .
O6 C9 C5 124.53(14) . .
O5 C9 C5 113.41(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9184(11) 2_546
Cu1 O2 1.9377(11) .
Cu1 O7 1.9751(12) .
Cu1 O9 1.9852(12) .
Cu1 O8 2.2368(11) .
O1 C7 1.2448(18) .
O2 C7 1.2762(18) .
O3 C8 1.2684(18) .
O3 Cu1 1.9184(11) 2_556
O4 C8 1.2520(18) .
O5 C9 1.3282(18) .
O6 C9 1.207(2) .
C1 C2 1.3925(19) .
C1 C6 1.395(2) .
C1 C7 1.5003(19) .
C2 C3 1.397(2) .
C3 C4 1.392(2) .
C3 C8 1.5012(19) .
C4 C5 1.392(2) .
C5 C6 1.392(2) .
C5 C9 1.488(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O1 0.87 1.74 2.5543(16) 154.8 1_554
O7 H7a O4 0.85 1.86 2.6941(17) 166.4 3_666
O7 H7b O2 0.83 2.27 3.0821(16) 164.3 4_666
O7 H7b O8 0.83 2.55 3.0896(18) 123.1 4_666
O8 H8a O1 0.85 2.24 3.0051(17) 150.6 4_665
O8 H8b O6 0.86 1.94 2.7723(17) 163.4 2_545
O9 H9a O4 0.86 1.85 2.6835(16) 162.4 3_566
O9 H9b O5 0.83 2.02 2.8333(17) 165.3 4_566
