#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341967.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_4341967
loop_
_publ_author_name
'Guo, Zhiyong'
'Yan, Dan'
'Wang, Hailong'
'Tesfagaber, Daniel'
'Li, Xinle'
'Chen, Yusheng'
'Huang, Wenyu'
'Chen, Banglin'
_publ_section_title
;
 A three-dimensional microporous metal-metalloporphyrin framework.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              200
_journal_page_last               204
_journal_paper_doi               10.1021/ic502116k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C96 H56 Cl3 Mn6.50 N40 O4'
_chemical_formula_sum            'C96 H56 Cl3 Mn6.5 N40 O4'
_chemical_formula_weight         2297.26
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.3157(6)
_cell_length_b                   20.3157(6)
_cell_length_c                   19.9180(10)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.77
_cell_measurement_theta_min      2.18
_cell_volume                     8220.7(5)
_computing_cell_refinement       'Bruker SAINT version 7.12A (Bruker, 2004)'
_computing_data_collection       'Bruker APEX2 Version 1.0-27 (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SMART APEXII CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78431
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         13.782
_diffrn_reflns_theta_min         0.583
_diffrn_source                   15ID-C
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1757P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2821
_reflns_number_total             3701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502116k_si_002.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341967.cif.
;
_cod_original_cell_volume        8220.7(6)
_cod_original_formula_sum        'C96 H56 Cl3 Mn6.50 N40 O4'
_cod_database_code               4341967
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-1
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.0000 0.5000 0.5000 0.1270(11) Uani 1 8 d S T P
Mn2 Mn 0.09426(3) 0.09426(3) 0.0000 0.0417(3) Uani 1 4 d S TU P
Mn3 Mn 0.0000 0.0324(9) 0.2158(11) 0.148(9) Uani 0.0625 2 d S TU P
Cl1 Cl 0.1252(4) 0.5000 0.5000 0.152(2) Uani 0.5 4 d S TU P
Cl2 Cl 0.0000 0.0000 0.0000 0.0265(5) Uani 1 16 d S T P
O1 O 0.16870(16) 0.16870(16) 0.0000 0.0858(15) Uani 1 4 d S TU P
N1 N 0.0000 0.4017(2) 0.5000 0.0770(17) Uani 1 4 d S TU P
N2 N 0.0000 0.5000 0.4001(3) 0.0790(17) Uani 1 4 d S TU P
N3 N 0.05467(14) 0.17939(12) 0.12763(12) 0.0601(7) Uani 1 1 d . . .
N4 N 0.03193(11) 0.14298(10) 0.07715(11) 0.0489(6) Uani 1 1 d . . .
C1 C 0.0000 0.3604(2) 0.4447(2) 0.0842(17) Uani 1 2 d S TU P
C2 C 0.0000 0.3799(2) 0.3793(2) 0.0862(17) Uani 1 2 d S TU P
C3 C 0.0000 0.4474(2) 0.3583(2) 0.0812(16) Uani 1 2 d S TU P
C4 C 0.0000 0.2930(2) 0.4673(3) 0.0990(19) Uani 1 2 d S TU P
H4 H 0.0000 0.2560 0.4399 0.119 Uiso 1 2 calc R U P
C5 C 0.0000 0.4679(2) 0.2908(3) 0.0950(18) Uani 1 2 d S TU P
H5 H 0.0000 0.4407 0.2532 0.114 Uiso 1 2 calc R U P
C6 C 0.0000 0.3305(2) 0.3246(3) 0.0830(16) Uani 1 2 d S TU P
C7 C -0.0587(3) 0.3089(3) 0.2988(3) 0.158(3) Uani 1 1 d . . .
H7 H -0.0985 0.3230 0.3169 0.189 Uiso 1 1 calc R U .
C8 C -0.0571(3) 0.2649(3) 0.2441(3) 0.163(3) Uani 1 1 d . . .
H8 H -0.0966 0.2500 0.2261 0.196 Uiso 1 1 calc R U .
C9 C 0.0000 0.2435(2) 0.2171(2) 0.0694(14) Uani 1 2 d S T P
C10 C 0.0000 0.20027(19) 0.1576(2) 0.0600(12) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0540 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.1800 0.2620 '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 Mn1 N2 180.0 9_566 .
N2 Mn1 N1 90.0 9_566 .
N2 Mn1 N1 90.0 . .
N2 Mn1 N1 90.0 9_566 9_566
N2 Mn1 N1 90.0 . 9_566
N1 Mn1 N1 180.0 . 9_566
N2 Mn1 Cl1 90.000(1) 9_566 9_566
N2 Mn1 Cl1 90.000(1) . 9_566
N1 Mn1 Cl1 90.000(1) . 9_566
N1 Mn1 Cl1 90.000(1) 9_566 9_566
N2 Mn1 Cl1 90.000(1) 9_566 .
N2 Mn1 Cl1 90.000(1) . .
N1 Mn1 Cl1 90.000(1) . .
N1 Mn1 Cl1 90.000(1) 9_566 .
Cl1 Mn1 Cl1 180.0 9_566 .
O1 Mn2 N4 95.05(6) . .
O1 Mn2 N4 95.04(6) . 7
N4 Mn2 N4 169.91(11) . 7
O1 Mn2 N4 95.04(6) . 10
N4 Mn2 N4 87.43(11) . 10
N4 Mn2 N4 91.69(11) 7 10
O1 Mn2 N4 95.04(6) . 16
N4 Mn2 N4 91.69(11) . 16
N4 Mn2 N4 87.43(11) 7 16
N4 Mn2 N4 169.91(11) 10 16
O1 Mn2 Cl2 180.00(13) . .
N4 Mn2 Cl2 84.95(6) . .
N4 Mn2 Cl2 84.96(6) 7 .
N4 Mn2 Cl2 84.96(6) 10 .
N4 Mn2 Cl2 84.96(6) 16 .
Mn3 Mn3 Mn3 89.997(6) 3 4
Mn3 Mn3 Mn3 44.999(5) 3 2
Mn3 Mn3 Mn3 44.999(6) 4 2
Mn2 Cl2 Mn2 180.00(3) . 9
Mn2 Cl2 Mn2 90.0 . 11
Mn2 Cl2 Mn2 90.0 9 11
Mn2 Cl2 Mn2 90.0 . 3
Mn2 Cl2 Mn2 90.0 9 3
Mn2 Cl2 Mn2 180.00(3) 11 3
C1 N1 C1 105.4(5) . 10_556
C1 N1 Mn1 127.3(3) . .
C1 N1 Mn1 127.3(3) 10_556 .
C3 N2 C3 104.1(5) . 2_565
C3 N2 Mn1 128.0(3) . .
C3 N2 Mn1 128.0(3) 2_565 .
C10 N3 N4 103.1(3) . .
N4 N4 N3 110.31(15) 14 .
N4 N4 Mn2 124.72(6) 14 .
N3 N4 Mn2 124.87(18) . .
C2 C1 N1 125.7(4) . .
C2 C1 C4 125.2(4) . .
N1 C1 C4 109.1(4) . .
C1 C2 C3 124.0(4) . .
C1 C2 C6 120.4(4) . .
C3 C2 C6 115.6(4) . .
N2 C3 C5 110.8(4) . .
N2 C3 C2 125.0(4) . .
C5 C3 C2 124.2(4) . .
C4 C4 C1 108.2(3) 10_556 .
C4 C4 H4 125.9 10_556 .
C1 C4 H4 125.9 . .
C5 C5 C3 107.2(3) 2_565 .
C5 C5 H5 126.4 2_565 .
C3 C5 H5 126.4 . .
C7 C6 C7 121.1(5) 14 .
C7 C6 C2 119.4(3) 14 .
C7 C6 C2 119.4(3) . .
C6 C7 C8 118.1(5) . .
C6 C7 H7 121.0 . .
C8 C7 H7 121.0 . .
C9 C8 C7 122.2(5) . .
C9 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C8 C9 C8 118.3(5) . 14
C8 C9 C10 120.8(3) . .
C8 C9 C10 120.8(2) 14 .
N3 C10 N3 113.2(3) 14 .
N3 C10 C9 123.39(17) 14 .
N3 C10 C9 123.39(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N2 1.990(5) 9_566
Mn1 N2 1.990(5) .
Mn1 N1 1.997(5) .
Mn1 N1 1.997(5) 9_566
Mn1 Cl1 2.543(9) 9_566
Mn1 Cl1 2.543(9) .
Mn2 O1 2.139(5) .
Mn2 N4 2.224(2) .
Mn2 N4 2.224(2) 7
Mn2 N4 2.224(2) 10
Mn2 N4 2.224(2) 16
Mn2 Cl2 2.7081(8) .
Mn3 Mn3 0.93(3) 3
Mn3 Mn3 0.93(3) 4
Mn3 Mn3 1.32(4) 2
Cl2 Mn2 2.7082(8) 9
Cl2 Mn2 2.7082(8) 11
Cl2 Mn2 2.7082(8) 3
N1 C1 1.386(5) .
N1 C1 1.386(5) 10_556
N2 C3 1.354(6) .
N2 C3 1.354(6) 2_565
N3 C10 1.330(3) .
N3 N4 1.331(3) .
N4 N4 1.297(4) 14
C1 C2 1.361(7) .
C1 C4 1.440(7) .
C2 C3 1.435(7) .
C2 C6 1.483(7) .
C3 C5 1.407(7) .
C4 C4 1.302(11) 10_556
C4 H4 0.9300 .
C5 C5 1.305(10) 2_565
C5 H5 0.9300 .
C6 C7 1.370(7) 14
C6 C7 1.370(7) .
C7 C8 1.410(6) .
C7 H7 0.9300 .
C8 C9 1.351(6) .
C8 H8 0.9300 .
C9 C8 1.351(6) 14
C9 C10 1.475(5) .
C10 N3 1.330(3) 14
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
1 -0.008 0.413 -0.013 6121.9 2876.1
