#------------------------------------------------------------------------------
#$Date: 2017-01-09 04:19:11 +0100 (lun 09 de ene de 2017) $
#$Revision: 190123 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/11/7041165.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_7041165
loop_
_publ_author_name
'Sohn, Ah Ram'
'Lim, Kwang Soo'
'Kang, Dong Won'
'Song, Jeong Hwa'
'Koh, Eui Kwan'
'Moon, Dohyun'
'Hong, Chang Seop'
_publ_section_title
;
 Tuning of chain chirality by interchain stacking forces and the
 structure-property relationship in coordination systems constructed by
 meridional Fe(III) cyanide and Mn(III) Schiff bases.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19416
_journal_page_last               19427
_journal_paper_doi               10.1039/c6dt03222b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C34 H17 Br2 Cl Fe Mn N8 O3'
_chemical_formula_weight         891.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1l8psb
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-11-02 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.843(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4997(8)
_cell_length_b                   12.8619(10)
_cell_length_c                   26.645(2)
_cell_measurement_reflns_used    4942
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.665
_cell_measurement_theta_min      2.2085
_cell_volume                     3572.7(5)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52269
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         1.539
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1111P)²+0.2563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3899
_reflns_number_total             7911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03222b2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041162--7041169.cif.
;
_cod_database_code               7041165
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
FE1 Fe 1.16797(9) 0.38470(7) 0.84491(4) 0.0270(3) Uani 1 1 d . .
MN1 Mn 0.66905(10) 0.39773(8) 0.83967(4) 0.0295(3) Uani 1 1 d . .
CL1 Cl 1.1976(2) 0.66083(16) 0.83994(10) 0.0648(7) Uani 1 1 d . .
BR1 Br 0.52981(9) 0.16170(6) 1.08127(3) 0.0548(3) Uani 1 1 d . .
BR2 Br 0.58989(10) 0.52925(10) 0.56762(4) 0.0773(4) Uani 1 1 d . .
C1 C 0.9896(8) 0.3952(5) 0.8605(3) 0.0360(17) Uani 1 1 d . .
C2 C 1.3447(8) 0.3946(5) 0.8317(3) 0.0399(19) Uani 1 1 d . .
C3 C 1.2207(9) 0.4686(6) 0.9053(3) 0.054(2) Uani 1 1 d . .
C4 C 1.2392(7) 0.2436(7) 0.9359(3) 0.045(2) Uani 1 1 d . .
H4 H 1.256233 0.301777 0.956346 0.054 Uiso 1 1 calc R U
C5 C 1.2516(7) 0.1566(6) 0.9553(3) 0.0367(18) Uani 1 1 d . .
H5 H 1.270943 0.152516 0.990212 0.044 Uiso 1 1 calc R U
C6 C 1.2381(8) 0.0625(6) 0.9276(3) 0.052(2) Uani 1 1 d . .
H6 H 1.249171 -0.001324 0.943950 0.062 Uiso 1 1 calc R U
C7 C 1.2082(7) 0.0675(5) 0.8761(3) 0.0368(18) Uani 1 1 d . .
C8 C 1.1886(7) -0.0145(5) 0.8416(3) 0.0390(19) Uani 1 1 d . .
H8 H 1.200243 -0.082508 0.853184 0.047 Uiso 1 1 calc R U
C9 C 1.1534(8) 0.0026(6) 0.7924(4) 0.051(2) Uani 1 1 d . .
H9 H 1.146356 -0.053926 0.770534 0.061 Uiso 1 1 calc R U
C10 C 1.1269(8) 0.1010(6) 0.7726(3) 0.045(2) Uani 1 1 d . .
H10 H 1.097837 0.109320 0.738508 0.055 Uiso 1 1 calc R U
C11 C 1.1436(7) 0.1839(5) 0.8031(3) 0.0345(17) Uani 1 1 d . .
C12 C 1.1845(7) 0.1735(5) 0.8558(3) 0.0360(18) Uani 1 1 d . .
C13 C 1.0609(8) 0.3293(6) 0.7480(3) 0.046(2) Uani 1 1 d . .
C14 C 1.0555(7) 0.4415(6) 0.7479(3) 0.0358(17) Uani 1 1 d . .
C15 C 0.9948(8) 0.4976(6) 0.7060(3) 0.051(2) Uani 1 1 d . .
H15 H 0.953381 0.462513 0.678235 0.061 Uiso 1 1 calc R U
C16 C 0.9978(8) 0.6064(6) 0.7069(3) 0.052(2) Uani 1 1 d . .
H16 H 0.958953 0.645068 0.679819 0.063 Uiso 1 1 calc R U
C17 C 1.0616(8) 0.6560(7) 0.7502(4) 0.057(3) Uani 1 1 d . .
H17 H 1.065329 0.728125 0.751914 0.069 Uiso 1 1 calc R U
C18 C 1.1176(8) 0.5971(6) 0.7895(4) 0.052(2) Uani 1 1 d . .
C19 C 0.6267(7) 0.2498(5) 0.9186(3) 0.0298(16) Uani 1 1 d . .
C20 C 0.6131(7) 0.1469(5) 0.9329(3) 0.0373(18) Uani 1 1 d . .
H20 H 0.623002 0.094653 0.909585 0.045 Uiso 1 1 calc R U
C21 C 0.5856(8) 0.1199(5) 0.9799(3) 0.0423(19) Uani 1 1 d . .
H21 H 0.577163 0.050155 0.988122 0.051 Uiso 1 1 calc R U
C22 C 0.5700(7) 0.1981(5) 1.0161(3) 0.0378(18) Uani 1 1 d . .
C23 C 0.5794(7) 0.2995(5) 1.0025(3) 0.0370(18) Uani 1 1 d . .
H23 H 0.566104 0.351003 1.025840 0.044 Uiso 1 1 calc R U
C24 C 0.6085(7) 0.3285(5) 0.9546(3) 0.0313(16) Uani 1 1 d . .
C25 C 0.6149(7) 0.4374(5) 0.9439(3) 0.0383(18) Uani 1 1 d . .
H25 H 0.601609 0.483822 0.969557 0.046 Uiso 1 1 calc R U
C26 C 0.6188(11) 0.5899(6) 0.8923(4) 0.071(3) Uani 1 1 d . .
C27 C 0.6957(10) 0.6221(6) 0.8529(3) 0.055(2) Uani 1 1 d . .
C28 C 0.6811(7) 0.5666(6) 0.7662(3) 0.0394(19) Uani 1 1 d . .
H28 H 0.690505 0.636839 0.759223 0.047 Uiso 1 1 calc R U
C29 C 0.6676(8) 0.4981(6) 0.7241(3) 0.045(2) Uani 1 1 d . .
C30 C 0.6503(7) 0.5392(7) 0.6752(3) 0.047(2) Uani 1 1 d . .
H30 H 0.656432 0.610505 0.670328 0.057 Uiso 1 1 calc R U
C31 C 0.6238(8) 0.4734(9) 0.6339(3) 0.064(3) Uani 1 1 d . .
C32 C 0.6194(8) 0.3669(8) 0.6403(3) 0.058(3) Uani 1 1 d . .
H32 H 0.603674 0.323596 0.612307 0.070 Uiso 1 1 calc R U
C33 C 0.6385(8) 0.3247(7) 0.6884(3) 0.051(2) Uani 1 1 d . .
H33 H 0.634258 0.252896 0.692168 0.062 Uiso 1 1 calc R U
C34 C 0.6638(7) 0.3862(7) 0.7311(3) 0.044(2) Uani 1 1 d . .
N1 N 0.8840(6) 0.4007(5) 0.8633(3) 0.0475(17) Uani 1 1 d . .
N2 N 0.4512(6) 0.4014(5) 0.8228(3) 0.0424(16) Uani 1 1 d . .
N3 N 1.2588(12) 0.5043(6) 0.9439(3) 0.101(4) Uani 1 1 d . .
N4 N 1.2008(6) 0.2582(4) 0.8846(2) 0.0378(15) Uani 1 1 d . .
N5 N 1.1212(6) 0.2958(4) 0.7908(2) 0.0364(14) Uani 1 1 d . .
N6 N 1.1130(6) 0.4940(4) 0.7902(3) 0.0392(16) Uani 1 1 d . .
N7 N 0.6379(6) 0.4755(4) 0.9012(2) 0.0384(15) Uani 1 1 d . .
N8 N 0.6818(6) 0.5419(4) 0.8127(2) 0.0384(15) Uani 1 1 d . .
O1 O 1.0134(6) 0.2768(4) 0.7111(2) 0.0593(17) Uani 1 1 d . .
O2 O 0.6549(5) 0.2685(3) 0.87240(17) 0.0339(12) Uani 1 1 d . .
O3 O 0.6852(5) 0.3406(4) 0.77559(19) 0.0410(13) 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 0.0033 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N5 FE1 C2 94.0(3) .
N5 FE1 N4 85.5(3) .
C2 FE1 N4 92.4(3) .
N5 FE1 C3 175.4(3) .
C2 FE1 C3 86.0(4) .
N4 FE1 C3 90.0(3) .
N5 FE1 C1 92.0(3) .
C2 FE1 C1 172.1(3) .
N4 FE1 C1 93.1(3) .
C3 FE1 C1 88.4(4) .
N5 FE1 N6 81.1(3) .
C2 FE1 N6 91.2(3) .
N4 FE1 N6 166.3(3) .
C3 FE1 N6 103.5(3) .
C1 FE1 N6 84.8(3) .
O3 MN1 O2 95.5(2) .
O3 MN1 N7 171.2(2) .
O2 MN1 N7 91.9(2) .
O3 MN1 N8 91.1(2) .
O2 MN1 N8 173.5(2) .
N7 MN1 N8 81.6(2) .
O3 MN1 N1 93.6(2) .
O2 MN1 N1 91.0(2) .
N7 MN1 N1 91.1(3) .
N8 MN1 N1 88.7(2) .
O3 MN1 N2 91.5(2) .
O2 MN1 N2 88.7(2) .
N7 MN1 N2 83.8(3) .
N8 MN1 N2 91.0(2) .
N1 MN1 N2 174.9(3) .
N1 C1 FE1 171.7(7) .
N2 C2 FE1 178.7(7) 1_655
N3 C3 FE1 169.9(8) .
C5 C4 N4 122.5(7) .
C4 C5 C6 124.0(8) .
C7 C6 C5 118.6(7) .
C6 C7 C8 128.3(7) .
C6 C7 C12 114.7(7) .
C8 C7 C12 116.8(7) .
C9 C8 C7 121.4(7) .
C8 C9 C10 122.9(8) .
C11 C10 C9 119.4(8) .
C10 C11 C12 121.7(7) .
C10 C11 N5 129.1(7) .
C12 C11 N5 109.2(6) .
N4 C12 C11 119.6(7) .
N4 C12 C7 122.7(7) .
C11 C12 C7 117.7(6) .
O1 C13 N5 127.9(8) .
O1 C13 C14 122.0(7) .
N5 C13 C14 110.1(7) .
N6 C14 C15 120.2(7) .
N6 C14 C13 118.2(7) .
C15 C14 C13 121.6(7) .
C16 C15 C14 119.3(8) .
C15 C16 C17 118.1(8) .
C18 C17 C16 119.6(8) .
N6 C18 C17 123.4(9) .
N6 C18 CL1 119.0(7) .
C17 C18 CL1 117.6(7) .
O2 C19 C20 118.1(6) .
O2 C19 C24 124.1(6) .
C20 C19 C24 117.8(6) .
C21 C20 C19 122.4(7) .
C20 C21 C22 119.9(7) .
C23 C22 C21 118.8(7) .
C23 C22 BR1 120.8(6) .
C21 C22 BR1 120.4(5) .
C22 C23 C24 122.0(7) .
C23 C24 C19 119.1(6) .
C23 C24 C25 117.6(6) .
C19 C24 C25 123.3(6) .
N7 C25 C24 124.4(7) .
C27 C26 N7 108.5(7) .
C26 C27 N8 107.9(6) .
N8 C28 C29 126.9(7) .
C30 C29 C28 119.5(8) .
C30 C29 C34 119.4(8) .
C28 C29 C34 121.0(7) .
C31 C30 C29 120.0(8) .
C32 C31 C30 120.8(8) .
C32 C31 BR2 118.9(8) .
C30 C31 BR2 120.2(8) .
C31 C32 C33 120.0(9) .
C32 C33 C34 121.9(8) .
O3 C34 C33 118.6(8) .
O3 C34 C29 123.5(7) .
C33 C34 C29 117.8(7) .
C1 N1 MN1 159.7(7) .
C2 N2 MN1 156.5(6) 1_455
C12 N4 C4 117.3(6) .
C12 N4 FE1 111.6(5) .
C4 N4 FE1 131.1(5) .
C13 N5 C11 123.8(7) .
C13 N5 FE1 121.9(6) .
C11 N5 FE1 113.8(5) .
C18 N6 C14 119.2(7) .
C18 N6 FE1 133.2(6) .
C14 N6 FE1 107.5(4) .
C25 N7 C26 118.5(6) .
C25 N7 MN1 127.3(5) .
C26 N7 MN1 113.4(5) .
C28 N8 C27 121.2(6) .
C28 N8 MN1 125.9(5) .
C27 N8 MN1 112.9(4) .
C19 O2 MN1 128.9(4) .
C34 O3 MN1 128.1(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
FE1 N5 1.860(6) .
FE1 C2 1.934(9) .
FE1 N4 1.949(6) .
FE1 C3 1.961(9) .
FE1 C1 1.971(8) .
FE1 N6 2.059(6) .
MN1 O3 1.885(5) .
MN1 O2 1.891(4) .
MN1 N7 1.980(6) .
MN1 N8 2.000(6) .
MN1 N1 2.270(7) .
MN1 N2 2.279(6) .
CL1 C18 1.708(10) .
BR1 C22 1.894(7) .
BR2 C31 1.901(9) .
C1 N1 1.121(9) .
C2 N2 1.173(9) 1_655
C3 N3 1.154(11) .
C4 C5 1.234(10) .
C4 N4 1.390(10) .
C5 C6 1.416(11) .
C6 C7 1.373(11) .
C7 C8 1.397(10) .
C7 C12 1.477(10) .
C8 C9 1.338(12) .
C9 C10 1.386(11) .
C10 C11 1.338(10) .
C11 C12 1.426(11) .
C11 N5 1.489(9) .
C12 N4 1.333(8) .
C13 O1 1.246(9) .
C13 N5 1.310(10) .
C13 C14 1.444(10) .
C14 N6 1.387(9) .
C14 C15 1.415(10) .
C15 C16 1.401(11) .
C16 C17 1.414(12) .
C17 C18 1.367(11) .
C18 N6 1.327(9) .
C19 O2 1.322(8) .
C19 C20 1.389(9) .
C19 C24 1.423(9) .
C20 C21 1.362(10) .
C21 C22 1.418(10) .
C22 C23 1.360(9) .
C23 C24 1.399(9) .
C24 C25 1.433(9) .
C25 N7 1.288(9) .
C26 C27 1.458(12) .
C26 N7 1.500(9) .
C27 N8 1.482(9) .
C28 N8 1.277(9) .
C28 C29 1.420(11) .
C29 C30 1.397(11) .
C29 C34 1.452(11) .
C30 C31 1.389(13) .
C31 C32 1.382(13) .
C32 C33 1.384(11) .
C33 C34 1.386(11) .
C34 O3 1.318(8) .
N2 C2 1.173(9) 1_455
