#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:48:28 +0100 (vie 08 de nov de 2019) $
#$Revision: 224871 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/82/7058221.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_7058221
loop_
_publ_author_name
'Dutta, Basudeb'
'Maity, Suvendu'
'Ghosh, Soumen'
'Sinha, Chittaranjan'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 An acetylenedicarboxylato-bridged Mn(ii)-based 1D coordination polymer:
 electrochemical CO2 reduction and magnetic properties
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5167
_journal_paper_doi               10.1039/C8NJ06387G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C26 H22 Mn N2 O6'
_chemical_formula_sum            'C26 H22 Mn N2 O6'
_chemical_formula_weight         512.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-19 deposited with the CCDC.    2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.055(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9338(6)
_cell_length_b                   27.9007(17)
_cell_length_c                   9.4653(5)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.79
_cell_volume                     2376.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14792
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.920
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   0.814
_exptl_transmission_factor_min   0.752
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0979P)²+14.9741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1674
_reflns_number_total             2072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj06387g2.cif
_cod_data_source_block           850Ext_0m_a
_cod_depositor_comments          'Adding full bibliography for 7058221.cif.'
_cod_database_code               7058221
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.000000 0.22489(4) 0.750000 0.0363(4) Uani 1 2 d DS T P A 4
O2 O 0.7750(3) 0.22494(13) 0.7355(4) 0.0443(9) Uani 1 1 d . . . A 4
O1 O 1.0840(4) 0.21915(15) 1.0025(4) 0.0497(10) Uani 1 1 d D . . A 4
H1A H 1.019(4) 0.214(2) 1.038(5) 0.075 Uiso 1 1 d D U . B 4
H1B H 1.138(6) 0.2409(17) 1.058(5) 0.075 Uiso 1 1 d D U . C 4
O3 O 0.8056(4) 0.19274(17) 0.9643(5) 0.0662(13) Uani 1 1 d . . . A 4
N2 N 1.000000 0.3068(2) 0.750000 0.0481(15) Uani 1 2 d S T P A 4
C2 C 0.7299(5) 0.2075(2) 0.8319(6) 0.0449(12) Uani 1 1 d . . . A 4
N1 N 1.000000 0.1437(2) 0.750000 0.0455(15) Uani 1 2 d S T P A 4
C14 C 1.000000 0.461(4) 0.750000 0.043(12) Uani 0.554(14) 2 d S TU P D 1
C3 C 0.5650(6) 0.2059(2) 0.7747(7) 0.0458(12) Uani 1 1 d . . . . .
C13 C 1.000000 0.4072(3) 0.750000 0.0442(17) Uani 1 2 d S T P . .
C12 C 0.9234(7) 0.3805(2) 0.8164(7) 0.0564(15) Uani 1 1 d . . . . .
H12 H 0.869996 0.396068 0.863032 0.068 Uiso 1 1 calc R U . . .
C11 C 0.9259(7) 0.3314(2) 0.8138(7) 0.0569(15) Uani 1 1 d . . . . .
H11 H 0.873063 0.314660 0.858758 0.068 Uiso 1 1 calc R U . A 4
C6 C 1.000000 0.0428(3) 0.750000 0.063(2) Uani 1 2 d S T P . .
C4 C 1.1057(7) 0.1185(2) 0.8624(8) 0.0611(16) Uani 1 1 d . . . . .
H4 H 1.180525 0.135121 0.942352 0.073 Uiso 1 1 calc R U . A 4
C5 C 1.1101(8) 0.0693(2) 0.8663(9) 0.0696(18) Uani 1 1 d . . . . .
H5 H 1.187023 0.053628 0.947065 0.084 Uiso 1 1 calc R U . . .
C7 C 1.000000 -0.0109(4) 0.750000 0.073(3) Uani 1 2 d S TU P . .
C17 C 1.000000 0.5617(15) 0.750000 0.053(9) Uani 0.554(14) 2 d S TU P D 1
H17 H 0.999999 0.595078 0.749998 0.064 Uiso 0.554(14) 2 calc R U P D 1
C8 C 1.0769(10) -0.0357(3) 0.8868(10) 0.094(2) Uani 1 1 d . U . . .
H8 H 1.128754 -0.019326 0.979721 0.112 Uiso 1 1 calc R U . . .
C10 C 1.000000 -0.1094(5) 0.750000 0.101(4) Uani 1 2 d S TU P . .
H10 H 1.000001 -0.142747 0.750000 0.122 Uiso 1 2 calc R U P . .
C9 C 1.0759(11) -0.0867(4) 0.8844(12) 0.105(3) Uani 1 1 d . U . . .
H9 H 1.127735 -0.103964 0.975510 0.126 Uiso 1 1 calc R U . . .
C15 C 0.8767(15) 0.4860(4) 0.7413(15) 0.064(3) Uani 0.554(14) 1 d . U P D 1
H15 H 0.793636 0.469558 0.736770 0.077 Uiso 0.554(14) 1 calc R U P D 1
C16 C 0.8775(16) 0.5358(5) 0.7394(17) 0.071(4) Uani 0.554(14) 1 d . U P D 1
H16 H 0.792864 0.552178 0.730693 0.085 Uiso 0.554(14) 1 calc R U P D 1
C14A C 1.000000 0.457(6) 0.750000 0.04(2) Uani 0.446(14) 2 d S TU P D 2
C17A C 0.976(5) 0.559(2) 0.765(5) 0.065(13) Uani 0.223(7) 1 d . U P D 2
C15A C 0.9482(17) 0.4866(5) 0.8427(19) 0.062(4) Uani 0.446(14) 1 d . U P D 2
H15A H 0.912576 0.470956 0.906667 0.074 Uiso 0.446(14) 1 calc R U P D 2
C16A C 0.9474(18) 0.5357(5) 0.844(2) 0.065(4) Uani 0.446(14) 1 d . U P D 2
H16A H 1.004149 0.546550 0.951245 0.078 Uiso 0.446(14) 1 calc R U P D 2
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'
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 O1 171.6(2) 2_756 .
O1 Mn1 O2 91.42(14) 2_756 .
O1 Mn1 O2 88.58(14) . .
O1 Mn1 N1 85.78(11) 2_756 .
O1 Mn1 N1 85.78(11) . .
O2 Mn1 N1 90.03(10) . .
O2 Mn1 N1 90.04(10) 2_756 .
O1 Mn1 N2 94.22(11) 2_756 .
O1 Mn1 N2 94.22(11) . .
O2 Mn1 N2 89.97(10) . .
O2 Mn1 N2 89.96(10) 2_756 .
N1 Mn1 N2 180.0 . .
C2 O2 Mn1 128.2(3) . .
Mn1 O1 H1A 116(3) . .
Mn1 O1 H1B 119(3) . .
H1A O1 H1B 106(4) . .
C11 N2 C11 117.5(7) . 2_756
C11 N2 Mn1 121.3(4) . .
C11 N2 Mn1 121.3(4) 2_756 .
O3 C2 O2 127.7(4) . .
O3 C2 C3 117.6(5) . .
O2 C2 C3 114.6(4) . .
C4 N1 C4 116.3(7) 2_756 .
C4 N1 Mn1 121.8(4) 2_756 .
C4 N1 Mn1 121.8(4) . .
C15 C14 C15 120(8) . 2_756
C15 C14 C13 120(4) . .
C15 C14 C13 120(4) 2_756 .
C3 C3 C2 177.4(6) 2_656 .
C12 C13 C12 115.1(7) 2_756 .
C12 C13 C14A 122.5(4) 2_756 .
C12 C13 C14A 122.5(4) . .
C12 C13 C14 122.5(4) 2_756 .
C12 C13 C14 122.5(4) . .
C11 C12 C13 120.7(5) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
N2 C11 C12 123.0(5) . .
N2 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C5 C6 C5 115.8(8) 2_756 .
C5 C6 C7 122.1(4) 2_756 .
C5 C6 C7 122.1(4) . .
N1 C4 C5 123.6(6) . .
N1 C4 H4 118.2 . .
C5 C4 H4 118.2 . .
C4 C5 C6 120.3(6) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C8 C7 C8 119.7(11) . 2_756
C8 C7 C6 120.2(6) . .
C8 C7 C6 120.2(6) 2_756 .
C16 C17 C16 117(3) 2_756 .
C16 C17 H17 121.6 2_756 .
C16 C17 H17 121.6 . .
C7 C8 C9 119.4(9) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C9 C10 C9 123.2(15) 2_756 .
C9 C10 H10 118.4 2_756 .
C9 C10 H10 118.4 . .
C10 C9 C8 119.2(11) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C16 C15 C14 119(4) . .
C16 C15 H15 119.6 . .
C14 C15 H15 120.9 . .
C17 C16 C15 122.2(18) . .
C17 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C13 C14A C15A 124(5) . 2_756
C13 C14A C15A 124(5) . .
C15A C14A C15A 111(10) 2_756 .
C17A C17A C16A 137(5) 2_756 .
C17A C17A C16A 27(3) 2_756 2_756
C16A C17A C16A 120(5) . 2_756
C16A C15A C14A 125(5) . .
C16A C15A H15A 118.2 . .
C14A C15A H15A 116.8 . .
C17A C16A C15A 126(4) . .
C17A C16A H16A 108.2 . .
C15A C16A H16A 108.2 . .
C17A C16A H16A 108.2 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.178(4) 2_756
Mn1 O1 2.178(4) .
Mn1 O2 2.181(3) .
Mn1 O2 2.181(3) 2_756
Mn1 N1 2.265(6) .
Mn1 N2 2.285(7) .
O2 C2 1.271(6) .
O1 H1A 0.85(2) .
O1 H1B 0.83(2) .
O3 C2 1.228(6) .
N2 C11 1.325(7) .
N2 C11 1.325(7) 2_756
C2 C3 1.493(7) .
N1 C4 1.336(7) 2_756
N1 C4 1.336(7) .
C14 C15 1.38(6) .
C14 C15 1.38(6) 2_756
C14 C13 1.51(11) .
C3 C3 1.172(10) 2_656
C13 C12 1.391(7) 2_756
C13 C12 1.391(7) .
C13 C14A 1.40(16) .
C12 C11 1.368(8) .
C12 H12 0.9300 .
C11 H11 0.9300 .
C6 C5 1.391(8) 2_756
C6 C5 1.391(8) .
C6 C7 1.499(13) .
C4 C5 1.372(9) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.380(10) .
C7 C8 1.380(10) 2_756
C17 C16 1.38(3) 2_756
C17 C16 1.38(3) .
C17 H17 0.9300 .
C8 C9 1.422(13) .
C8 H8 0.9300 .
C10 C9 1.333(11) 2_756
C10 C9 1.333(11) .
C10 H10 0.9300 .
C9 H9 0.9300 .
C15 C16 1.388(18) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C14A C15A 1.44(9) 2_756
C14A C15A 1.44(9) .
C17A C17A 0.65(10) 2_756
C17A C16A 1.12(5) .
C17A C16A 1.65(6) 2_756
C15A C16A 1.37(2) .
C15A H15A 0.9300 .
C16A H16A 0.9800 .
