#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:22:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180502 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/71/7217127.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_7217127
loop_
_publ_author_name
'Nandi, Goutam'
'Goldberg, Israel'
_publ_section_title
;
 The effects of halogen bonding and molecular design on the self-assembly
 of coordination polymers of Mn(iii)-tetraarylporphyrin with axial
 bridging ligands
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8327
_journal_paper_doi               10.1039/C4CE01125B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C50 H28 I4 Mn N5 O2'
_chemical_formula_sum            'C50 H28 I4 Mn N5 O2'
_chemical_formula_weight         1293.31
_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                 116.626(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.108(2)
_cell_length_b                   9.5282(6)
_cell_length_c                   19.5702(13)
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.34
_cell_volume                     5685.6(6)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1.0 deg. φ and ω 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27103
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7924
_exptl_absorpt_correction_T_min  0.5805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 Severely disordered molecules of the dichloromethane crystallization
 solvent.
;
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+6.2452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                6230
_reflns_number_total             7061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01125b1.cif
_cod_data_source_block           gt32sq
_cod_depositor_comments
'Adding full bibliography for 7217126--7217127.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7217127
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
Mn1 Mn 0.5000 0.24416(5) 0.2500 0.01091(11) Uani 1 2 d S
I2 I 0.198298(6) 0.21554(3) 0.189684(13) 0.03502(8) Uani 1 1 d .
I3 I 0.619911(6) 0.30826(3) 0.806920(11) 0.03443(8) Uani 1 1 d .
N4 N 0.43972(7) 0.2330(2) 0.16164(12) 0.0181(4) Uani 1 1 d .
N5 N 0.47337(7) 0.2353(2) 0.32359(12) 0.0149(4) Uani 1 1 d .
C6 C 0.42948(8) 0.2226(2) 0.30520(15) 0.0167(5) Uani 1 1 d .
C7 C 0.39484(8) 0.2214(3) 0.23150(15) 0.0175(5) Uani 1 1 d .
C8 C 0.49552(8) 0.2396(3) 0.40193(14) 0.0190(5) Uani 1 1 d .
C9 C 0.59207(8) 0.2865(3) 0.68782(15) 0.0206(5) Uani 1 1 d .
C10 C 0.34904(8) 0.2160(3) 0.22333(15) 0.0206(5) Uani 1 1 d .
C11 C 0.40012(8) 0.2295(3) 0.16487(16) 0.0211(5) Uani 1 1 d .
C12 C 0.42419(9) 0.2160(3) 0.37374(16) 0.0206(5) Uani 1 1 d .
H12 H 0.3973 0.2051 0.3768 0.025 Uiso 1 1 calc R
C13 C 0.59522(10) 0.1596(3) 0.65623(16) 0.0258(6) Uani 1 1 d .
H13 H 0.6090 0.0816 0.6883 0.031 Uiso 1 1 calc R
C14 C 0.26338(9) 0.2116(3) 0.20533(17) 0.0265(6) Uani 1 1 d .
C15 C 0.55488(10) 0.3872(3) 0.56294(17) 0.0288(6) Uani 1 1 d .
H15 H 0.5409 0.4652 0.5311 0.035 Uiso 1 1 calc R
C16 C 0.46464(9) 0.2281(3) 0.43339(16) 0.0233(5) Uani 1 1 d .
H16 H 0.4714 0.2290 0.4861 0.028 Uiso 1 1 calc R
C17 C 0.55830(8) 0.2615(3) 0.53007(15) 0.0213(5) Uani 1 1 d .
C18 C 0.32259(9) 0.0990(3) 0.19206(16) 0.0238(5) Uani 1 1 d .
H18 H 0.3339 0.0204 0.1767 0.029 Uiso 1 1 calc R
C19 C 0.33219(10) 0.3290(3) 0.24647(18) 0.0275(6) Uani 1 1 d .
H19 H 0.3501 0.4089 0.2686 0.033 Uiso 1 1 calc R
C20 C 0.54077(9) 0.2479(3) 0.44567(15) 0.0229(5) Uani 1 1 d .
C21 C 0.36469(10) 0.2402(4) 0.08940(18) 0.0328(7) Uani 1 1 d .
H21 H 0.3343 0.2403 0.0763 0.039 Uiso 1 1 calc R
C22 C 0.57813(10) 0.1471(3) 0.57742(16) 0.0255(6) Uani 1 1 d .
H22 H 0.5800 0.0598 0.5556 0.031 Uiso 1 1 calc R
C23 C 0.27955(9) 0.0960(3) 0.18302(17) 0.0266(6) Uani 1 1 d .
H23 H 0.2616 0.0158 0.1619 0.032 Uiso 1 1 calc R
C24 C 0.42963(9) 0.2452(3) 0.08507(16) 0.0249(6) Uani 1 1 d .
C25 C 0.28926(10) 0.3267(3) 0.23760(19) 0.0304(6) Uani 1 1 d .
H25 H 0.2780 0.4043 0.2538 0.036 Uiso 1 1 calc R
C26 C 0.57171(9) 0.4002(3) 0.64187(18) 0.0285(6) Uani 1 1 d .
H26 H 0.5692 0.4865 0.6639 0.034 Uiso 1 1 calc R
C27 C 0.38255(10) 0.2500(4) 0.04054(18) 0.0369(8) Uani 1 1 d .
H27 H 0.3670 0.2584 -0.0135 0.044 Uiso 1 1 calc R
O28 O 0.5000 0.4669(3) 0.2500 0.0232(5) Uani 1 2 d S
O29 O 0.52669(15) 0.5125(4) 0.3711(2) 0.0301(9) Uani 0.50 1 d P
C30 C 0.51263(16) 0.5469(5) 0.3036(3) 0.0190(9) Uani 0.50 1 d P
C31 C 0.50823(14) 0.7054(2) 0.2851(2) 0.0172(9) Uiso 0.50 1 d PG
C32 C 0.51837(12) 0.7956(3) 0.34657(14) 0.0240(11) Uiso 0.50 1 d PG
C33 C 0.51565(12) 0.9400(3) 0.33512(14) 0.0253(11) Uiso 0.50 1 d PG
N34 N 0.50279(13) 0.9941(2) 0.26224(17) 0.0155(8) Uiso 0.50 1 d PG
C35 C 0.49265(12) 0.9039(3) 0.20079(13) 0.0216(10) Uiso 0.50 1 d PG
C36 C 0.49537(13) 0.7595(3) 0.21224(16) 0.0231(11) Uiso 0.50 1 d PG
H32 H 0.5272 0.7590 0.3971 0.028 Uiso 0.50 1 d P
H33 H 0.5226 1.0019 0.3772 0.028 Uiso 0.50 1 d P
H35 H 0.4841 0.9391 0.1513 0.028 Uiso 0.50 1 d P
H36 H 0.4887 0.6963 0.1711 0.028 Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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'
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'
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
N4 Mn1 N4 173.95(13) . 2_655
N4 Mn1 N5 89.87(9) . 2_655
N4 Mn1 N5 89.87(9) 2_655 2_655
N4 Mn1 N5 89.87(9) . .
N4 Mn1 N5 89.88(9) 2_655 .
N5 Mn1 N5 175.19(12) 2_655 .
N4 Mn1 O28 93.03(7) . .
N4 Mn1 N34 90.7(4) . 1_545
N5 Mn1 N34 84.1(4) . 1_545
O28 Mn1 N34 174.9(3) . 1_545
C11 N4 C24 106.1(2) . .
C11 N4 Mn1 127.32(18) . .
C24 N4 Mn1 126.08(18) . .
C8 N5 C6 106.5(2) . .
C8 N5 Mn1 126.64(17) . .
C6 N5 Mn1 126.87(18) . .
N5 C6 C7 126.0(2) . .
N5 C6 C12 109.7(2) . .
C7 C6 C12 124.3(2) . .
C11 C7 C6 124.1(2) . .
C11 C7 C10 117.8(2) . .
C6 C7 C10 118.0(2) . .
N5 C8 C20 126.3(2) . .
N5 C8 C16 109.4(2) . .
C20 C8 C16 124.2(2) . .
C26 C9 C13 120.8(3) . .
C26 C9 I3 119.5(2) . .
C13 C9 I3 119.7(2) . .
C19 C10 C18 118.9(2) . .
C19 C10 C7 120.2(2) . .
C18 C10 C7 120.9(2) . .
N4 C11 C7 125.6(2) . .
N4 C11 C21 110.0(2) . .
C7 C11 C21 124.4(2) . .
C16 C12 C6 107.2(2) . .
C9 C13 C22 119.6(3) . .
C25 C14 C23 121.0(3) . .
C25 C14 I2 118.2(2) . .
C23 C14 I2 120.8(2) . .
C17 C15 C26 120.8(3) . .
C12 C16 C8 107.2(2) . .
C15 C17 C22 118.9(3) . .
C15 C17 C20 120.9(3) . .
C22 C17 C20 120.3(3) . .
C10 C18 C23 120.6(3) . .
C10 C19 C25 120.8(3) . .
C24 C20 C8 123.6(3) 2_655 .
C24 C20 C17 118.3(2) 2_655 .
C8 C20 C17 118.1(2) . .
C27 C21 C11 107.2(3) . .
C13 C22 C17 120.6(3) . .
C14 C23 C18 119.1(3) . .
N4 C24 C20 126.5(2) . 2_655
N4 C24 C27 109.0(2) . .
C20 C24 C27 124.5(3) 2_655 .
C14 C25 C19 119.5(3) . .
C9 C26 C15 119.4(3) . .
C21 C27 C24 107.7(3) . .
C30 O28 C30 101.8(5) . 2_655
C30 O28 Mn1 129.1(3) . .
O28 C30 O29 125.4(5) . .
O28 C30 C31 117.0(4) . .
O29 C30 C31 117.5(4) . .
C32 C31 C36 120.0 . .
C32 C31 C30 116.2(3) . .
C36 C31 C30 123.8(3) . .
C33 C32 C31 120.0 . .
N34 C33 C32 120.0 . .
C35 N34 C33 120.0 . .
C35 N34 Mn1 123.11(15) . 1_565
C33 N34 Mn1 116.89(15) . 1_565
N34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N4 2.011(2) .
Mn1 N4 2.011(2) 2_655
Mn1 N5 2.020(2) 2_655
Mn1 N5 2.020(2) .
Mn1 O28 2.122(3) .
Mn1 N34 2.392(3) 2_645
Mn1 N34 2.392(3) 1_545
I2 C14 2.101(3) .
I3 C9 2.096(3) .
N4 C11 1.381(3) .
N4 C24 1.384(3) .
N5 C8 1.373(3) .
N5 C6 1.379(3) .
C6 C7 1.396(4) .
C6 C12 1.433(4) .
C7 C11 1.396(4) .
C7 C10 1.498(3) .
C8 C20 1.392(4) .
C8 C16 1.443(4) .
C9 C26 1.380(4) .
C9 C13 1.384(4) .
C10 C19 1.388(4) .
C10 C18 1.392(4) .
C11 C21 1.433(4) .
C12 C16 1.355(4) .
C13 C22 1.388(4) .
C14 C25 1.371(5) .
C14 C23 1.387(4) .
C15 C17 1.389(4) .
C15 C26 1.392(4) .
C17 C22 1.393(4) .
C17 C20 1.489(4) .
C18 C23 1.398(4) .
C19 C25 1.395(4) .
C20 C24 1.388(4) 2_655
C21 C27 1.348(5) .
C24 C20 1.388(4) 2_655
C24 C27 1.444(4) .
O28 C30 1.209(5) .
O29 C30 1.231(7) .
C30 C31 1.544(5) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 N34 1.3900 .
N34 C35 1.3900 .
N34 Mn1 2.392(2) 1_565
C35 C36 1.3900 .
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 0.250 -0.211 0.000 420 108 ' '
2 0.250 0.193 0.500 420 108 ' '
3 0.750 0.151 0.000 420 108 ' '
4 0.750 -0.189 0.500 420 108 ' '
