#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/39/4123916.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_4123916
loop_
_publ_author_name
'Liu, Dahuan'
'Liu, Tian-Fu'
'Chen, Ying-Pin'
'Zou, Lanfang'
'Feng, Dawei'
'Wang, Kecheng'
'Zhang, Qiang'
'Yuan, Shuai'
'Zhong, Chongli'
'Zhou, Hong-Cai'
_publ_section_title
;
 A Reversible Crystallinity-Preserving Phase Transition in Metal-Organic
 Frameworks: Discovery, Mechanistic Studies, and Potential Applications.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7740
_journal_page_last               7746
_journal_paper_doi               10.1021/jacs.5b02999
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'(Cd4 Cl O4) [(C48 H24 N20 (Mn0.2 (H2)0.8)]2 (Mn)0.5'
_chemical_formula_sum            'C96 H51.2 Cd0 Cl Mn4.9 N40 O4'
_chemical_formula_weight         2133.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_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                90.00
_cell_formula_units_Z            1
_cell_length_a                   20.550(6)
_cell_length_b                   20.550(6)
_cell_length_c                   19.905(11)
_cell_measurement_reflns_used    3551
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      16.6288
_cell_measurement_theta_min      2.2737
_cell_volume                     8406(6)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2047
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57836
_diffrn_reflns_theta_full        24.86
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    0.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             1079
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0682
_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)+(0.0300P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                1634
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02999_si_007.cif
_cod_data_source_block           tf2_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P4/mmm
_cod_original_formula_sum        'C96 H51.20 Cd0 Cl Mn4.90 N40 O4'
_cod_database_code               4123916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, 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
_atom_site_disorder_group
Mn1 Mn 0.59412(4) 0.40588(4) 0.5000 0.0593(4) Uani 1 4 d S .
Mn2S Mn 0.5000 0.5000 0.2942(17) 0.420(18) Uani 0.25 8 d SP .
O1 O 0.6701(3) 0.3299(3) 0.5000 0.169(3) Uani 1 4 d S .
N1 N 0.64193(16) 0.46732(14) 0.42304(13) 0.1031(13) Uani 1 1 d . .
N2 N 0.67771(19) 0.4457(2) 0.37158(15) 0.1237(15) Uani 1 1 d . .
N3 N 1.0000 0.5000 0.1026(3) 0.208(4) Uani 0.20 4 d SP 1
N4 N 0.9002(4) 0.5000 0.0000 0.208(4) Uani 0.20 4 d SP 1
Mn2 Mn 1.0000 0.5000 0.0000 0.224(10) Uani 0.20 8 d SP 1
N3' N 1.0000 0.5000 0.1026(3) 0.208(4) Uani 0.80 4 d SP 2
H3'A H 1.0000 0.5000 0.0584 0.250 Uiso 0.40 4 calc SPR 2
N4' N 0.9002(4) 0.5000 0.0000 0.208(4) Uani 0.80 4 d SP 2
H4'A H 0.9430 0.5000 0.0000 0.250 Uiso 0.40 4 calc SPR 2
C1 C 0.6978(2) 0.5000 0.3385(3) 0.118(3) Uani 1 2 d SD .
C2 C 0.74382(18) 0.5000 0.2846(2) 0.138(3) Uani 1 2 d SD .
C3 C 0.7651(3) 0.44140(8) 0.2576(2) 0.311(6) Uani 1 1 d D .
H3A H 0.7491 0.4014 0.2748 0.373 Uiso 1 1 calc R .
C4 C 0.8099(3) 0.44137(8) 0.2052(2) 0.337(6) Uani 1 1 d D .
H4A H 0.8245 0.4014 0.1866 0.404 Uiso 1 1 calc R .
C5 C 0.83325(18) 0.5000 0.17999(19) 0.213(6) Uani 1 2 d SD .
C6 C 0.8827(3) 0.5000 0.1221(3) 0.206(5) Uani 1 2 d SD .
C7 C 0.9668(3) 0.5000 0.2124(3) 0.253(6) Uani 1 2 d SD .
H7A H 0.9388 0.5000 0.2505 0.304 Uiso 1 2 calc SR .
C8 C 0.9488(3) 0.5000 0.1460(2) 0.198(5) Uani 1 2 d SD .
C9 C 0.7937(3) 0.5000 0.0343(3) 0.309(8) Uani 1 2 d SD .
H9A H 0.7565 0.5000 0.0626 0.370 Uiso 1 2 calc SR .
C10 C 0.8574(3) 0.5000 0.0547(3) 0.223(5) Uani 1 2 d SD .
Cl1 Cl 0.5000 0.5000 0.5000 0.0896(14) Uani 1 16 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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 Mn1 N1 95.13(9) . .
O1 Mn1 N1 95.13(9) . 15_665
N1 Mn1 N1 91.57(15) . 15_665
O1 Mn1 N1 95.13(9) . 11_556
N1 Mn1 N1 87.51(15) . 11_556
N1 Mn1 N1 169.74(18) 15_665 11_556
O1 Mn1 N1 95.13(9) . 8_666
N1 Mn1 N1 169.74(18) . 8_666
N1 Mn1 N1 87.51(15) 15_665 8_666
N1 Mn1 N1 91.57(15) 11_556 8_666
O1 Mn1 Cl1 180.00(5) . .
N1 Mn1 Cl1 84.87(9) . .
N1 Mn1 Cl1 84.87(9) 15_665 .
N1 Mn1 Cl1 84.87(9) 11_556 .
N1 Mn1 Cl1 84.87(9) 8_666 .
N2 N1 N1 109.4(2) . 14_565
N2 N1 Mn1 125.8(3) . .
N1 N1 Mn1 124.76(8) 14_565 .
N1 N2 C1 105.4(4) . .
C8 N3 C8 101.1(6) . 3_765
C8 N3 Mn2 129.4(3) . .
C8 N3 Mn2 129.4(3) 3_765 .
C10 N4 C10 102.2(7) . 11
C10 N4 Mn2 128.9(3) . .
C10 N4 Mn2 128.9(3) 11 .
N3 Mn2 N3 180.0 . 9_765
N3 Mn2 N4 90.0 . 9_765
N3 Mn2 N4 90.0 9_765 9_765
N3 Mn2 N4 90.0 . .
N3 Mn2 N4 90.0 9_765 .
N4 Mn2 N4 180.0 9_765 .
N2 C1 N2 110.3(5) 14_565 .
N2 C1 C2 124.3(3) 14_565 .
N2 C1 C2 124.3(3) . .
C3 C2 C3 120.1(2) . 14_565
C3 C2 C1 119.93(10) . .
C3 C2 C1 119.93(10) 14_565 .
C2 C3 C4 119.96(13) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 119.88(13) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C4 C5 C4 120.1(2) 14_565 .
C4 C5 C6 119.91(10) 14_565 .
C4 C5 C6 119.91(10) . .
C10 C6 C8 130.6(5) . .
C10 C6 C5 117.3(4) . .
C8 C6 C5 112.1(3) . .
C8 C7 C7 105.6(4) . 3_765
C8 C7 H7A 127.2 . .
C7 C7 H7A 127.2 3_765 .
N3 C8 C7 113.8(6) . .
N3 C8 C6 121.2(4) . .
C7 C8 C6 124.9(6) . .
C9 C9 C10 107.3(4) 11 .
C9 C9 H9A 126.3 11 .
C10 C9 H9A 126.3 . .
C9 C10 N4 111.6(6) . .
C9 C10 C6 128.5(6) . .
N4 C10 C6 119.9(5) . .
Mn1 Cl1 Mn1 90.0 . 10_566
Mn1 Cl1 Mn1 90.0 . 2_655
Mn1 Cl1 Mn1 180.0 10_566 2_655
Mn1 Cl1 Mn1 180.0 . 9_666
Mn1 Cl1 Mn1 90.0 10_566 9_666
Mn1 Cl1 Mn1 90.0 2_655 9_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.208(8) .
Mn1 N1 2.215(3) .
Mn1 N1 2.215(3) 15_665
Mn1 N1 2.215(3) 11_556
Mn1 N1 2.215(3) 8_666
Mn1 Cl1 2.7354(13) .
N1 N2 1.337(4) .
N1 N1 1.343(6) 14_565
N2 C1 1.360(4) .
N3 C8 1.362(7) .
N3 C8 1.362(7) 3_765
N3 Mn2 2.042(7) .
N4 C10 1.400(7) .
N4 C10 1.400(7) 11
N4 Mn2 2.051(8) .
Mn2 N3 2.042(7) 9_765
Mn2 N4 2.051(8) 9_765
C1 N2 1.360(4) 14_565
C1 C2 1.430(6) .
C2 C3 1.3899(11) .
C2 C3 1.3899(11) 14_565
C3 C4 1.3911(11) .
C3 H3A 0.9500 .
C4 C5 1.3905(11) .
C4 H4A 0.9500 .
C5 C4 1.3905(11) 14_565
C5 C6 1.537(7) .
C6 C10 1.438(5) .
C6 C8 1.439(5) .
C7 C8 1.372(2) .
C7 C7 1.366(13) 3_765
C7 H7A 0.9500 .
C9 C9 1.364(12) 11
C9 C10 1.370(2) .
C9 H9A 0.9500 .
Cl1 Mn1 2.7354(14) 10_566
Cl1 Mn1 2.7354(14) 2_655
Cl1 Mn1 2.7354(13) 9_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Mn1 N1 N2 33.2(3) . .
N1 Mn1 N1 N2 -62.1(3) 15_665 .
N1 Mn1 N1 N2 128.1(3) 11_556 .
N1 Mn1 N1 N2 -146.8(3) 8_666 .
Cl1 Mn1 N1 N2 -146.8(3) . .
O1 Mn1 N1 N1 -143.30(5) . 14_565
N1 Mn1 N1 N1 121.40(7) 15_665 14_565
N1 Mn1 N1 N1 -48.37(13) 11_556 14_565
N1 Mn1 N1 N1 36.7(8) 8_666 14_565
Cl1 Mn1 N1 N1 36.70(5) . 14_565
N1 N1 N2 C1 -2.1(4) 14_565 .
Mn1 N1 N2 C1 -179.1(3) . .
C8 N3 Mn2 N3 0(100) . 9_765
C8 N3 Mn2 N3 0(13) 3_765 9_765
C8 N3 Mn2 N4 180.0 . 9_765
C8 N3 Mn2 N4 0.0 3_765 9_765
C8 N3 Mn2 N4 0.0 . .
C8 N3 Mn2 N4 180.0 3_765 .
C10 N4 Mn2 N3 0.0 . .
C10 N4 Mn2 N3 180.0 11 .
C10 N4 Mn2 N3 180.0 . 9_765
C10 N4 Mn2 N3 0.0 11 9_765
C10 N4 Mn2 N4 0.0 . 9_765
C10 N4 Mn2 N4 0.0 11 9_765
N1 N2 C1 N2 3.5(6) . 14_565
N1 N2 C1 C2 172.2(2) . .
N2 C1 C2 C3 174.9(6) 14_565 .
N2 C1 C2 C3 7.8(4) . .
N2 C1 C2 C3 -7.8(4) 14_565 14_565
N2 C1 C2 C3 -174.9(6) . 14_565
C3 C2 C3 C4 2.8(7) 14_565 .
C1 C2 C3 C4 180.00(3) . .
C2 C3 C4 C5 -0.01(6) . .
C3 C4 C5 C4 -2.7(7) . 14_565
C3 C4 C5 C6 179.98(5) . .
C4 C5 C6 C10 -88.6(4) 14_565 .
C4 C5 C6 C10 88.6(4) . .
C4 C5 C6 C8 91.4(4) 14_565 .
C4 C5 C6 C8 -91.4(4) . .
C8 N3 C8 C7 0.0 3_765 .
Mn2 N3 C8 C7 180.0 . .
C8 N3 C8 C6 180.0 3_765 .
Mn2 N3 C8 C6 0.0 . .
C7 C7 C8 N3 0.0 3_765 .
C7 C7 C8 C6 180.0 3_765 .
C10 C6 C8 N3 0.0 . .
C5 C6 C8 N3 180.0 . .
C10 C6 C8 C7 180.0 . .
C5 C6 C8 C7 0.0 . .
C9 C9 C10 N4 0.0 11 .
C9 C9 C10 C6 180.0 11 .
C10 N4 C10 C9 0.0 11 .
Mn2 N4 C10 C9 180.0 . .
C10 N4 C10 C6 180.0 11 .
Mn2 N4 C10 C6 0.0 . .
C8 C6 C10 C9 180.0 . .
C5 C6 C10 C9 0.0 . .
C8 C6 C10 N4 0.0 . .
C5 C6 C10 N4 180.0 . .
O1 Mn1 Cl1 Mn1 0.0 . 10_566
N1 Mn1 Cl1 Mn1 136.02(8) . 10_566
N1 Mn1 Cl1 Mn1 43.98(8) 15_665 10_566
N1 Mn1 Cl1 Mn1 -136.02(8) 11_556 10_566
N1 Mn1 Cl1 Mn1 -43.98(8) 8_666 10_566
O1 Mn1 Cl1 Mn1 180(57) . 2_655
N1 Mn1 Cl1 Mn1 -43.98(8) . 2_655
N1 Mn1 Cl1 Mn1 -136.02(8) 15_665 2_655
N1 Mn1 Cl1 Mn1 43.98(8) 11_556 2_655
N1 Mn1 Cl1 Mn1 136.02(8) 8_666 2_655
O1 Mn1 Cl1 Mn1 0.0 . 9_666
N1 Mn1 Cl1 Mn1 0.0 . 9_666
N1 Mn1 Cl1 Mn1 0.0 15_665 9_666
N1 Mn1 Cl1 Mn1 0.0 11_556 9_666
N1 Mn1 Cl1 Mn1 0.0 8_666 9_666
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 -0.003 -0.003 -0.015 6501 1636 ' '
