#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211013.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_7211013
loop_
_publ_author_name
'Ju, Zhanfeng'
'Yuan, Daqiang'
_publ_section_title
;
 Wings waving: coordinating solvent-induced structural diversity of new
 Cu(ii) flexible MOFs with crystal to crystal transformation and gas
 sorption capability
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9513
_journal_paper_doi               10.1039/c3ce41095a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C24 H19 Cu2 N O10'
_chemical_formula_weight         608.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.671(6)
_cell_angle_beta                 86.717(6)
_cell_angle_gamma                74.278(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6325(9)
_cell_length_b                   10.7258(8)
_cell_length_c                   18.3532(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1960.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13873
_diffrn_reflns_theta_full        67.31
_diffrn_reflns_theta_max         67.31
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0903
_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)+(0.1353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                3979
_reflns_number_total             6984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41095a.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.92931(8) 0.10292(9) 0.02452(5) 0.0488(3) Uani 1 1 d .
Cu2 Cu 1.09021(8) -1.08455(9) 0.54611(5) 0.0498(3) Uani 1 1 d .
O8 O 1.8245(4) -0.0212(4) 0.0696(3) 0.0623(12) Uani 1 1 d .
C1 C 1.1257(6) -0.0816(7) 0.1209(3) 0.0470(15) Uani 1 1 d .
O7 O 1.9409(4) -0.1934(4) 0.0242(3) 0.0587(12) Uani 1 1 d .
O5 O 1.1989(5) -0.9588(5) 0.5183(3) 0.0660(12) Uani 1 1 d .
O6 O 1.0426(5) -0.8166(5) 0.4401(3) 0.0714(14) Uani 1 1 d .
O3 O 1.1583(5) -0.1563(5) 0.4588(3) 0.0649(12) Uani 1 1 d .
O1 O 1.1629(4) -0.1508(5) 0.0722(3) 0.0607(12) Uani 1 1 d .
N9 N 1.4614(5) -0.4169(5) 0.2930(3) 0.0631(15) Uani 1 1 d .
C7 C 1.3504(6) -0.3124(6) 0.2816(4) 0.0574(17) Uani 1 1 d .
C15 C 1.8488(6) -0.1370(6) 0.0627(3) 0.0514(15) Uani 1 1 d .
O10 O 0.8112(5) 0.2685(6) 0.0658(4) 0.093(2) Uani 1 1 d .
C14 C 1.2959(7) -0.2490(6) 0.2093(4) 0.0603(18) Uani 1 1 d .
H14 H 1.3351 -0.2819 0.1673 0.072 Uiso 1 1 calc R
C2 C 1.1885(6) -0.1418(6) 0.1985(4) 0.0585(17) Uani 1 1 d .
C24 C 1.6965(7) -0.1844(7) 0.1661(4) 0.065(2) Uani 1 1 d .
H24 H 1.7013 -0.1060 0.1803 0.078 Uiso 1 1 calc R
C4 C 1.1741(6) -0.1539(6) 0.3286(3) 0.0544(16) Uani 1 1 d .
C6 C 1.2828(7) -0.2626(7) 0.3412(4) 0.0618(18) Uani 1 1 d .
H6 H 1.3120 -0.3041 0.3911 0.074 Uiso 1 1 calc R
C10 C 1.6105(6) -0.3767(6) 0.1858(4) 0.0563(16) Uani 1 1 d .
C13 C 1.7664(6) -0.2222(6) 0.1062(4) 0.0571(17) Uani 1 1 d .
C12 C 1.7570(7) -0.3336(7) 0.0855(4) 0.075(2) Uani 1 1 d .
H12 H 1.8036 -0.3585 0.0431 0.090 Uiso 1 1 calc R
C16 C 1.4917(7) -0.5037(7) 0.3655(4) 0.0661(19) Uani 1 1 d .
H16A H 1.4857 -0.4486 0.4027 0.079 Uiso 1 1 calc R
H16B H 1.5834 -0.5576 0.3653 0.079 Uiso 1 1 calc R
C23 C 1.1555(7) -0.8540(7) 0.4700(4) 0.0576(16) Uani 1 1 d .
C11 C 1.6796(7) -0.4112(7) 0.1261(4) 0.0633(18) Uani 1 1 d .
H11 H 1.6755 -0.4895 0.1115 0.076 Uiso 1 1 calc R
C9 C 1.6179(7) -0.2621(7) 0.2062(4) 0.067(2) Uani 1 1 d .
H9 H 1.5693 -0.2362 0.2478 0.080 Uiso 1 1 calc R
C8 C 1.5300(7) -0.4652(7) 0.2299(4) 0.067(2) Uani 1 1 d .
H8A H 1.4653 -0.4735 0.1959 0.080 Uiso 1 1 calc R
H8B H 1.5885 -0.5550 0.2488 0.080 Uiso 1 1 calc R
C17 C 1.4045(7) -0.5978(7) 0.3912(4) 0.0641(18) Uani 1 1 d .
C18 C 1.2956(7) -0.5872(8) 0.3522(5) 0.075(2) Uani 1 1 d .
H18 H 1.2746 -0.5215 0.3069 0.090 Uiso 1 1 calc R
C22 C 1.2452(7) -0.7670(7) 0.4429(4) 0.0593(17) Uani 1 1 d .
C3 C 1.1260(8) -0.0947(7) 0.2596(4) 0.066(2) Uani 1 1 d .
H3 H 1.0503 -0.0215 0.2524 0.080 Uiso 1 1 calc R
C20 C 1.2143(8) -0.6703(7) 0.3771(5) 0.074(2) Uani 1 1 d .
H20 H 1.1383 -0.6609 0.3494 0.089 Uiso 1 1 calc R
C19 C 1.4386(9) -0.6981(11) 0.4554(5) 0.096(3) Uani 1 1 d .
H19 H 1.5164 -0.7088 0.4819 0.115 Uiso 1 1 calc R
C21 C 1.3595(10) -0.7828(10) 0.4812(5) 0.090(3) Uani 1 1 d .
H21 H 1.3835 -0.8516 0.5250 0.108 Uiso 1 1 calc R
O2 O 1.0428(5) 0.0255(5) 0.1131(2) 0.0607(12) Uani 1 1 d .
O9 O 1.2161(5) -1.2318(5) 0.6308(3) 0.0801(15) Uani 1 1 d .
O4 O 1.0029(5) -0.0152(5) 0.3810(2) 0.0698(14) Uani 1 1 d .
C5 C 1.1058(7) -0.1053(7) 0.3959(4) 0.0567(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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O7 Cu1 O2 89.78(19) 2_855 .
O7 Cu1 O1 88.92(19) 2_855 2_755
O2 Cu1 O1 168.59(18) . 2_755
O7 Cu1 O8 168.23(18) 2_855 1_455
O2 Cu1 O8 86.8(2) . 1_455
O1 Cu1 O8 92.2(2) 2_755 1_455
O7 Cu1 O10 95.81(18) 2_855 .
O2 Cu1 O10 96.0(2) . .
O1 Cu1 O10 95.4(2) 2_755 .
O8 Cu1 O10 95.75(19) 1_455 .
O7 Cu1 Cu1 85.40(13) 2_855 2_755
O2 Cu1 Cu1 83.91(14) . 2_755
O1 Cu1 Cu1 84.69(13) 2_755 2_755
O8 Cu1 Cu1 83.03(13) 1_455 2_755
O10 Cu1 Cu1 178.78(15) . 2_755
O3 Cu2 O6 90.6(2) 1_545 2_736
O3 Cu2 O4 168.3(2) 1_545 2_746
O6 Cu2 O4 88.6(2) 2_736 2_746
O3 Cu2 O5 88.4(2) 1_545 .
O6 Cu2 O5 168.7(2) 2_736 .
O4 Cu2 O5 90.1(2) 2_746 .
O3 Cu2 O9 98.8(2) 1_545 .
O6 Cu2 O9 92.4(2) 2_736 .
O4 Cu2 O9 92.9(2) 2_746 .
O5 Cu2 O9 98.8(2) . .
O3 Cu2 Cu2 85.31(16) 1_545 2_736
O6 Cu2 Cu2 80.56(18) 2_736 2_736
O4 Cu2 Cu2 83.05(17) 2_746 2_736
O5 Cu2 Cu2 88.17(16) . 2_736
O9 Cu2 Cu2 171.95(15) . 2_736
C15 O8 Cu1 124.2(3) . 1_655
O2 C1 O1 127.1(6) . .
O2 C1 C2 117.0(5) . .
O1 C1 C2 115.8(6) . .
C15 O7 Cu1 121.1(4) . 2_855
C23 O5 Cu2 118.2(4) . .
C23 O6 Cu2 127.3(4) . 2_736
C5 O3 Cu2 120.9(4) . 1_565
C1 O1 Cu1 120.7(5) . 2_755
C7 N9 C16 120.8(5) . .
C7 N9 C8 120.5(6) . .
C16 N9 C8 116.4(6) . .
N9 C7 C6 121.9(7) . .
N9 C7 C14 122.5(6) . .
C6 C7 C14 115.6(6) . .
O8 C15 O7 126.1(5) . .
O8 C15 C13 117.5(5) . .
O7 C15 C13 116.4(5) . .
C2 C14 C7 121.8(6) . .
C2 C14 H14 119.1 . .
C7 C14 H14 119.1 . .
C14 C2 C3 120.2(7) . .
C14 C2 C1 120.8(6) . .
C3 C2 C1 118.6(6) . .
C13 C24 C9 119.5(6) . .
C13 C24 H24 120.3 . .
C9 C24 H24 120.3 . .
C3 C4 C6 121.9(6) . .
C3 C4 C5 119.8(6) . .
C6 C4 C5 118.3(6) . .
C4 C6 C7 121.2(7) . .
C4 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C11 C10 C9 118.8(5) . .
C11 C10 C8 119.6(6) . .
C9 C10 C8 121.6(5) . .
C12 C13 C24 119.7(5) . .
C12 C13 C15 121.2(5) . .
C24 C13 C15 119.0(5) . .
C13 C12 C11 120.6(6) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N9 C16 C17 115.4(6) . .
N9 C16 H16A 108.4 . .
C17 C16 H16A 108.4 . .
N9 C16 H16B 108.4 . .
C17 C16 H16B 108.4 . .
H16A C16 H16B 107.5 . .
O5 C23 O6 125.6(6) . .
O5 C23 C22 117.6(7) . .
O6 C23 C22 116.7(6) . .
C10 C11 C12 120.9(6) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C10 C9 C24 120.5(5) . .
C10 C9 H9 119.7 . .
C24 C9 H9 119.7 . .
N9 C8 C10 113.9(5) . .
N9 C8 H8A 108.8 . .
C10 C8 H8A 108.8 . .
N9 C8 H8B 108.8 . .
C10 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C18 C17 C19 119.1(7) . .
C18 C17 C16 121.8(7) . .
C19 C17 C16 119.1(7) . .
C17 C18 C20 121.5(8) . .
C17 C18 H18 119.2 . .
C20 C18 H18 119.2 . .
C20 C22 C21 119.5(6) . .
C20 C22 C23 118.9(7) . .
C21 C22 C23 121.6(7) . .
C4 C3 C2 119.1(7) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C22 C20 C18 119.4(8) . .
C22 C20 H20 120.3 . .
C18 C20 H20 120.3 . .
C21 C19 C17 120.4(8) . .
C21 C19 H19 119.8 . .
C17 C19 H19 119.8 . .
C19 C21 C22 119.9(8) . .
C19 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C1 O2 Cu1 123.0(4) . .
C5 O4 Cu2 123.3(4) . 2_746
O4 C5 O3 127.1(6) . .
O4 C5 C4 114.8(6) . .
O3 C5 C4 118.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.957(4) 2_855
Cu1 O2 1.961(5) .
Cu1 O1 1.970(5) 2_755
Cu1 O8 1.972(4) 1_455
Cu1 O10 2.146(4) .
Cu1 Cu1 2.6282(15) 2_755
Cu2 O3 1.953(4) 1_545
Cu2 O6 1.957(4) 2_736
Cu2 O4 1.961(4) 2_746
Cu2 O5 1.969(4) .
Cu2 O9 2.159(5) .
Cu2 Cu2 2.628(2) 2_736
O8 C15 1.232(7) .
O8 Cu1 1.972(4) 1_655
C1 O2 1.228(8) .
C1 O1 1.271(6) .
C1 C2 1.530(10) .
O7 C15 1.273(7) .
O7 Cu1 1.957(4) 2_855
O5 C23 1.252(8) .
O6 C23 1.271(9) .
O6 Cu2 1.957(4) 2_736
O3 C5 1.249(8) .
O3 Cu2 1.953(4) 1_565
O1 Cu1 1.970(5) 2_755
N9 C7 1.377(9) .
N9 C16 1.434(9) .
N9 C8 1.454(8) .
C7 C6 1.403(8) .
C7 C14 1.421(10) .
C15 C13 1.502(7) .
C14 C2 1.369(10) .
C14 H14 0.9500 .
C2 C3 1.397(8) .
C24 C13 1.369(8) .
C24 C9 1.400(8) .
C24 H24 0.9500 .
C4 C3 1.340(10) .
C4 C6 1.387(10) .
C4 C5 1.522(8) .
C6 H6 0.9500 .
C10 C11 1.351(8) .
C10 C9 1.389(9) .
C10 C8 1.515(7) .
C13 C12 1.363(9) .
C12 C11 1.392(8) .
C12 H12 0.9500 .
C16 C17 1.530(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C23 C22 1.497(8) .
C11 H11 0.9500 .
C9 H9 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C17 C18 1.360(11) .
C17 C19 1.391(12) .
C18 C20 1.391(9) .
C18 H18 0.9500 .
C22 C20 1.387(11) .
C22 C21 1.389(11) .
C3 H3 0.9500 .
C20 H20 0.9500 .
C19 C21 1.388(10) .
C19 H19 0.9500 .
C21 H21 0.9500 .
O4 C5 1.243(9) .
O4 Cu2 1.961(4) 2_746
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 0.057 0.382 0.138 993 356 ' '
