#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:07:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180004 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029869.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_7029869
loop_
_publ_author_name
'Chaignon, Jérémy'
'Stiriba, Salah-Eddine'
'Lloret, Francisco'
'Yuste, Consuelo'
'Pilet, Guillaume'
'Bonneviot, Laurent'
'Albela, Belén'
'Castro, Isabel'
_publ_section_title
;
 Bioinspired manganese(ii) complexes with a clickable ligand for
 immobilisation on a solid support.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9704
_journal_page_last               9713
_journal_paper_doi               10.1039/c3dt53636j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H30 Br4 Mn2 N6'
_chemical_formula_sum            'C30 H30 Br4 Mn2 N6'
_chemical_formula_weight         904.08
_chemical_name_systematic
;
[di-mu-bromo-dibromo-bis(N,N-bis((pyridin-2-yl)methyl)prop-2-yn-1-amine)]dimanganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1360(4)
_cell_length_b                   17.2803(6)
_cell_length_c                   10.2664(4)
_cell_measurement_reflns_used    27213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6792
_cell_measurement_theta_min      0.952034
_cell_volume                     1699.59(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralelepipedes
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+1.1599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                2741
_reflns_number_total             3268
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt53636j2.cif
_cod_data_source_block           uc198
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029868--7029871.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7029869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br1 Br 1.05129(3) -0.057041(16) 0.87687(3) 0.04124(9) Uani 1 1 d .
Br3 Br 0.64462(3) -0.067707(16) 0.87402(3) 0.04489(9) Uani 1 1 d .
Mn1 Mn 0.82369(4) 0.03340(2) 0.85446(4) 0.03258(10) Uani 1 1 d .
N1 N 0.6872(2) 0.13701(12) 0.8552(2) 0.0372(5) Uani 1 1 d .
N2 N 0.7732(2) 0.02023(13) 0.6234(2) 0.0413(5) Uani 1 1 d .
N3 N 0.9201(2) 0.14121(12) 0.7709(2) 0.0374(5) Uani 1 1 d .
C1 C 0.5915(3) 0.13720(17) 0.9202(3) 0.0444(7) Uani 1 1 d .
H1 H 0.5774 0.0920 0.9629 0.053 Uiso 1 1 calc R
C2 C 0.5137(3) 0.20137(18) 0.9260(3) 0.0527(8) Uani 1 1 d .
H2 H 0.4473 0.1995 0.9706 0.063 Uiso 1 1 calc R
C3 C 0.5362(3) 0.26823(18) 0.8648(3) 0.0570(8) Uani 1 1 d .
H3 H 0.4846 0.3124 0.8668 0.068 Uiso 1 1 calc R
C4 C 0.6354(3) 0.26949(16) 0.8006(3) 0.0473(7) Uani 1 1 d .
H4 H 0.6531 0.3148 0.7603 0.057 Uiso 1 1 calc R
C5 C 0.7085(3) 0.20274(15) 0.7965(3) 0.0370(6) Uani 1 1 d .
C6 C 0.8085(3) 0.19916(15) 0.7161(3) 0.0422(7) Uani 1 1 d .
H6A H 0.7571 0.1867 0.6209 0.051 Uiso 1 1 calc R
H6B H 0.8507 0.2497 0.7177 0.051 Uiso 1 1 calc R
C7 C 0.9645(3) 0.11036(17) 0.6589(3) 0.0472(7) Uani 1 1 d .
H7A H 1.0494 0.0805 0.6974 0.057 Uiso 1 1 calc R
H7B H 0.9846 0.1529 0.6066 0.057 Uiso 1 1 calc R
C8 C 0.8528(3) 0.05969(16) 0.5646(3) 0.0437(7) Uani 1 1 d .
C9 C 0.8353(4) 0.0533(2) 0.4263(3) 0.0569(9) Uani 1 1 d .
H9 H 0.8920 0.0814 0.3882 0.068 Uiso 1 1 calc R
C11 C 0.6758(3) -0.02680(19) 0.5434(3) 0.0534(8) Uani 1 1 d .
H11 H 0.6178 -0.0563 0.5772 0.064 Uiso 1 1 d R
C12 C 1.0397(3) 0.17464(17) 0.8816(3) 0.0493(7) Uani 1 1 d .
H12A H 1.0066 0.1947 0.9536 0.059 Uiso 1 1 calc R
H12B H 1.1064 0.1339 0.9215 0.059 Uiso 1 1 calc R
C13 C 1.1107(3) 0.23679(19) 0.8338(4) 0.0631(9) Uani 1 1 d .
C14 C 1.1627(4) 0.2854(2) 0.7893(4) 0.0896(14) Uani 1 1 d .
H14 H 1.2044 0.3244 0.7537 0.107 Uiso 1 1 calc R
C16 C 0.6541(4) -0.0354(2) 0.4046(3) 0.0669(10) Uani 1 1 d .
H16 H 0.5865 -0.0702 0.3543 0.080 Uiso 1 1 d R
C17 C 0.7343(4) 0.0057(2) 0.3454(3) 0.0673(10) Uani 1 1 d .
H17 H 0.7201 0.0019 0.2514 0.081 Uiso 1 1 d R
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'
Br Br -0.2901 2.4595 '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'
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
Mn1 Br1 Mn1 95.880(14) 3_757 .
N1 Mn1 N2 98.84(8) . .
N1 Mn1 N3 72.95(8) . .
N2 Mn1 N3 71.45(8) . .
N1 Mn1 Br3 95.11(6) . .
N2 Mn1 Br3 95.14(6) . .
N3 Mn1 Br3 159.85(5) . .
N1 Mn1 Br1 87.70(5) . 3_757
N2 Mn1 Br1 165.10(6) . 3_757
N3 Mn1 Br1 98.05(5) . 3_757
Br3 Mn1 Br1 97.610(15) . 3_757
N1 Mn1 Br1 162.13(6) . .
N2 Mn1 Br1 85.78(6) . .
N3 Mn1 Br1 92.47(5) . .
Br3 Mn1 Br1 101.689(15) . .
Br1 Mn1 Br1 84.120(14) 3_757 .
C5 N1 C1 118.1(2) . .
C5 N1 Mn1 118.75(17) . .
C1 N1 Mn1 122.98(18) . .
C11 N2 C8 117.8(2) . .
C11 N2 Mn1 124.95(19) . .
C8 N2 Mn1 117.14(19) . .
C7 N3 C6 109.9(2) . .
C7 N3 C12 111.1(2) . .
C6 N3 C12 111.2(2) . .
C7 N3 Mn1 105.33(16) . .
C6 N3 Mn1 108.26(15) . .
C12 N3 Mn1 110.93(15) . .
N1 C1 C2 122.8(3) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 118.5(3) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 119.5(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 119.2(3) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 121.9(3) . .
N1 C5 C6 116.8(2) . .
C4 C5 C6 121.1(2) . .
N3 C6 C5 112.8(2) . .
N3 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
N3 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N3 C7 C8 110.9(2) . .
N3 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.0 . .
N2 C8 C9 122.0(3) . .
N2 C8 C7 116.3(2) . .
C9 C8 C7 121.7(3) . .
C17 C9 C8 119.6(3) . .
C17 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N2 C11 C16 122.6(3) . .
N2 C11 H11 122.5 . .
C16 C11 H11 114.9 . .
C13 C12 N3 113.4(2) . .
C13 C12 H12A 108.9 . .
N3 C12 H12A 108.9 . .
C13 C12 H12B 108.9 . .
N3 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C14 C13 C12 176.6(4) . .
C13 C14 H14 180.0 . .
C17 C16 C11 119.2(3) . .
C17 C16 H16 121.8 . .
C11 C16 H16 119.0 . .
C16 C17 C9 118.8(3) . .
C16 C17 H17 120.9 . .
C9 C17 H17 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Mn1 2.6641(5) 3_757
Br1 Mn1 2.7333(5) .
Br3 Mn1 2.5740(5) .
Mn1 N1 2.264(2) .
Mn1 N2 2.269(2) .
Mn1 N3 2.389(2) .
Mn1 Br1 2.6641(5) 3_757
N1 C5 1.337(3) .
N1 C1 1.344(3) .
N2 C11 1.334(4) .
N2 C8 1.340(4) .
N3 C7 1.465(3) .
N3 C6 1.477(3) .
N3 C12 1.481(3) .
C1 C2 1.374(4) .
C1 H1 0.9300 .
C2 C3 1.370(4) .
C2 H2 0.9300 .
C3 C4 1.370(4) .
C3 H3 0.9300 .
C4 C5 1.380(4) .
C4 H4 0.9300 .
C5 C6 1.503(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.507(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.377(4) .
C9 C17 1.364(5) .
C9 H9 0.9300 .
C11 C16 1.378(4) .
C11 H11 0.9270 .
C12 C13 1.464(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.163(5) .
C14 H14 0.9300 .
C16 C17 1.363(5) .
C16 H16 0.9300 .
C17 H17 0.9299 .
