#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207040.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_7207040
loop_
_publ_author_name
'Haldar, Ritesh'
'Maji, Tapas Kumar'
_publ_section_title
;
 Selective carbon dioxide uptake and crystal-to-crystal transformation:
 porous 3D framework to 1D chain triggered by conformational change of the
 spacer
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              684
_journal_paper_doi               10.1039/c1ce05847a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C28 H24 N10 O5 Zn'
_chemical_formula_weight         645.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.244(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5462(9)
_cell_length_b                   20.0824(10)
_cell_length_c                   8.7759(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3205.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17049
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.7308
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0809
_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)+(0.1683P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.2649
_reflns_number_gt                2444
_reflns_number_total             3683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05847a.txt
_cod_data_source_block           complex1''
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags
C6 C 0.3693(3) 0.2349(3) 0.0964(7) 0.0458(13) Uani 1 1 d .
H6 H 0.3695 0.2620 0.0107 0.055 Uiso 1 1 calc R
C7 C 0.4186(3) 0.2061(3) 0.3454(7) 0.0556(16) Uani 1 1 d .
H7 H 0.4540 0.2122 0.4351 0.067 Uiso 1 1 calc R
C9 C 0.3684(4) 0.1553(4) 0.3425(8) 0.072(2) Uani 1 1 d .
H9 H 0.3694 0.1290 0.4300 0.087 Uiso 1 1 calc R
C8 C 0.3186(4) 0.1848(3) 0.0843(7) 0.0570(16) Uani 1 1 d .
H8 H 0.2855 0.1786 -0.0088 0.068 Uiso 1 1 calc R
C10 C 0.3161(4) 0.1435(4) 0.2078(8) 0.0641(18) Uani 1 1 d .
C11 C 0.2593(5) 0.0891(5) 0.1968(10) 0.097(3) Uani 1 1 d .
H11A H 0.2111 0.1094 0.1671 0.116 Uiso 1 1 calc R
H11B H 0.2656 0.0594 0.1131 0.116 Uiso 1 1 calc R
C12 C 0.2594(5) 0.0489(5) 0.3344(10) 0.094(3) Uani 1 1 d .
H12A H 0.2535 0.0781 0.4193 0.113 Uiso 1 1 calc R
H12B H 0.3068 0.0272 0.3633 0.113 Uiso 1 1 calc R
C1 C 0.5832(4) 0.4584(3) 0.3522(8) 0.0549(15) Uani 1 1 d .
H1 H 0.5409 0.4665 0.3912 0.066 Uiso 1 1 calc R
C2 C 0.6504(3) 0.3908(3) 0.2304(7) 0.0502(14) Uani 1 1 d .
H2 H 0.6556 0.3511 0.1790 0.060 Uiso 1 1 calc R
C3 C 0.6361(5) 0.5073(3) 0.3695(9) 0.073(2) Uani 1 1 d .
H3 H 0.6288 0.5473 0.4178 0.087 Uiso 1 1 calc R
C4 C 0.7067(4) 0.4365(4) 0.2475(8) 0.0675(19) Uani 1 1 d .
H4 H 0.7496 0.4261 0.2127 0.081 Uiso 1 1 calc R
C5 C 0.7001(4) 0.4967(4) 0.3148(8) 0.0667(19) Uani 1 1 d .
C13 C 0.5027(4) 0.3476(3) 0.6180(7) 0.0604(17) Uani 1 1 d .
C14 C 0.2934(13) 0.2611(12) 0.589(3) 0.222(9) Uiso 1 1 d D
N1 N 0.5888(2) 0.4007(2) 0.2838(5) 0.0407(10) Uani 1 1 d .
N2 N 0.4186(2) 0.2464(2) 0.2269(5) 0.0380(9) Uani 1 1 d .
N3 N 0.5026(3) 0.3334(2) 0.4962(5) 0.0438(11) Uani 1 1 d .
N5 N 0.2502(13) 0.2133(13) 0.550(3) 0.155(8) Uiso 0.50 1 d PD
N4 N 0.4857(19) 0.3760(6) 0.737(3) 0.111(11) Uani 0.50 1 d P
Zn1 Zn 0.5000 0.32512(4) 0.2500 0.0312(3) Uani 1 2 d S
O3W O 0.4623(18) 0.0355(16) 1.019(4) 0.50(2) Uiso 1 1 d .
N6 N 0.3302(13) 0.2291(12) 0.681(3) 0.272(10) Uiso 1 1 d D
O2W O 0.410(2) 0.1571(17) 0.764(6) 0.60(2) Uiso 1 1 d .
O1W O 0.5000 0.0359(15) 0.7500 0.307(13) Uiso 1 2 d S
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'
Zn Zn 0.2839 1.4301 '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
N2 C6 C8 122.6(5) . .
N2 C7 C9 123.0(5) . .
C7 C9 C10 119.8(6) . .
C6 C8 C10 120.8(6) . .
C8 C10 C9 116.1(6) . .
C8 C10 C11 121.2(6) . .
C9 C10 C11 122.7(6) . .
C12 C11 C10 117.5(7) . .
C11 C12 C5 114.2(7) . 3_445
N1 C1 C3 124.1(7) . .
N1 C2 C4 123.2(6) . .
C1 C3 C5 119.6(7) . .
C5 C4 C2 120.6(7) . .
C4 C5 C3 116.3(6) . .
C4 C5 C12 122.9(8) . 3
C3 C5 C12 120.7(8) . 3
N3 C13 N4 161.3(14) . .
N3 C13 N4 166.8(12) . 2_656
N4 C13 N4 23(3) . 2_656
N6 C14 N5 91(3) . .
N6 C14 N5 165(3) . 7_556
N5 C14 N5 79(3) . 7_556
C1 N1 C2 116.1(5) . .
C1 N1 Zn1 122.8(4) . .
C2 N1 Zn1 121.1(4) . .
C7 N2 C6 117.6(5) . .
C7 N2 Zn1 118.8(4) . .
C6 N2 Zn1 123.6(4) . .
C13 N3 Zn1 169.4(5) . .
C14 N5 C14 101(3) . 7_556
C14 N5 N5 54.6(18) . 7_556
C14 N5 N5 46.0(14) 7_556 7_556
C14 N5 N6 41.8(13) . .
C14 N5 N6 141(3) 7_556 .
N5 N5 N6 96(2) 7_556 .
N4 N4 C13 88(6) 2_656 .
N4 N4 C13 69(5) 2_656 2_656
C13 N4 C13 123.5(12) . 2_656
N3 Zn1 N3 171.2(2) 2_655 .
N3 Zn1 N2 94.79(17) 2_655 .
N3 Zn1 N2 91.64(17) . .
N3 Zn1 N2 91.64(17) 2_655 2_655
N3 Zn1 N2 94.79(17) . 2_655
N2 Zn1 N2 86.4(2) . 2_655
N3 Zn1 N1 87.26(17) 2_655 .
N3 Zn1 N1 86.71(17) . .
N2 Zn1 N1 175.96(16) . .
N2 Zn1 N1 90.05(17) 2_655 .
N3 Zn1 N1 86.71(17) 2_655 2_655
N3 Zn1 N1 87.26(17) . 2_655
N2 Zn1 N1 90.05(17) . 2_655
N2 Zn1 N1 175.96(15) 2_655 2_655
N1 Zn1 N1 93.5(2) . 2_655
C14 N6 N5 46.8(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6 N2 1.339(7) .
C6 C8 1.365(8) .
C7 N2 1.318(7) .
C7 C9 1.378(8) .
C9 C10 1.395(9) .
C8 C10 1.374(9) .
C10 C11 1.508(9) .
C11 C12 1.452(12) .
C12 C5 1.504(9) 3_445
C1 N1 1.318(7) .
C1 C3 1.376(9) .
C2 N1 1.332(7) .
C2 C4 1.377(8) .
C3 C5 1.381(12) .
C4 C5 1.362(11) .
C5 C12 1.504(9) 3
C13 N3 1.106(8) .
C13 N4 1.28(2) .
C13 N4 1.37(3) 2_656
C14 N6 1.148(10) .
C14 N5 1.256(10) .
C14 N5 1.43(3) 7_556
N1 Zn1 2.216(4) .
N2 Zn1 2.168(4) .
N3 Zn1 2.158(4) .
N5 C14 1.43(3) 7_556
N5 N5 1.72(5) 7_556
N5 N6 1.72(4) .
N4 N4 0.53(7) 2_656
N4 C13 1.37(3) 2_656
Zn1 N3 2.158(4) 2_655
Zn1 N2 2.168(4) 2_655
Zn1 N1 2.216(4) 2_655
