#------------------------------------------------------------------------------
#$Date: 2017-03-10 05:24:57 +0200 (Fri, 10 Mar 2017) $
#$Revision: 194148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042405.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_7042405
loop_
_publ_author_name
'Aulakh, Darpandeep'
'Nicoletta, Anthony P.'
'Pyser, Joshua B.'
'Varghese, Juby R.'
'Wriedt, Mario'
_publ_section_title
;
 Design, structural diversity and properties of novel zwitterionic
 metal--organic frameworks
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00292K
_journal_year                    2017
_chemical_formula_sum            'C15 H16 Mn N O9.5'
_chemical_formula_weight         417.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1jyzgx
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                75.8767(14)
_cell_angle_beta                 66.3576(13)
_cell_angle_gamma                83.4926(15)
_cell_formula_units_Z            2
_cell_length_a                   8.6474(4)
_cell_length_b                   10.0521(5)
_cell_length_c                   10.3075(5)
_cell_measurement_reflns_used    24487
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.354
_cell_measurement_theta_min      2.089
_cell_volume                     795.84(7)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXT-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24545
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       plates
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0279
_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)+(0.0355P)²+0.5529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3626
_reflns_number_total             3977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00292k2.cif
_cod_data_source_block           an152
_cod_original_formula_sum        'C15 H16 Mn N O9.50'
_cod_database_code               7042405
_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           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.15371(3) 0.07151(2) 0.07755(2) 0.01157(7) Uani 1 1 d D . . . .
O1 O -0.08881(14) -0.01659(13) 0.18965(12) 0.0249(3) Uani 1 1 d . . . . .
O2 O -0.26981(15) -0.12849(11) 0.15314(11) 0.0204(2) Uani 1 1 d . . . . .
O3 O -0.14004(13) -0.06495(11) 0.69821(11) 0.0173(2) Uani 1 1 d . . . . .
O4 O -0.37332(13) -0.14360(11) 0.88186(11) 0.0181(2) Uani 1 1 d . . . . .
O5 O -0.8793(2) -0.35852(13) 0.11320(16) 0.0388(4) Uani 1 1 d D . . . .
O6 O -0.88211(17) -0.57892(12) 0.22449(13) 0.0289(3) Uani 1 1 d . . . . .
N1 N -0.77943(15) -0.33735(13) 0.54736(13) 0.0141(2) Uani 1 1 d . . . . .
C1 C -0.21715(17) -0.08714(14) 0.23318(14) 0.0127(3) Uani 1 1 d . . . . .
C2 C -0.31828(17) -0.12676(13) 0.39461(14) 0.0113(2) Uani 1 1 d . . . . .
C3 C -0.25840(17) -0.10057(14) 0.49277(15) 0.0120(2) Uani 1 1 d . . . . .
H3 H -0.1536 -0.0561 0.4582 0.014 Uiso 1 1 calc R U . . .
C4 C -0.35226(17) -0.13963(14) 0.64197(14) 0.0117(2) Uani 1 1 d . . . . .
C5 C -0.28491(18) -0.11439(14) 0.74729(15) 0.0129(3) Uani 1 1 d . . . . .
C6 C -0.50658(17) -0.20323(14) 0.69178(15) 0.0130(3) Uani 1 1 d . . . . .
H6 H -0.5707 -0.2296 0.7931 0.016 Uiso 1 1 calc R U . . .
C7 C -0.56793(17) -0.22864(14) 0.59409(15) 0.0126(3) Uani 1 1 d . . . . .
C8 C -0.47326(17) -0.19125(14) 0.44607(14) 0.0127(3) Uani 1 1 d . . . . .
H8 H -0.5140 -0.2096 0.3793 0.015 Uiso 1 1 calc R U . . .
C9 C -0.74010(18) -0.29283(16) 0.65704(15) 0.0169(3) Uani 1 1 d . . . . .
H9A H -0.7444 -0.3730 0.7363 0.020 Uiso 1 1 calc R U . . .
H9B H -0.8272 -0.2255 0.6993 0.020 Uiso 1 1 calc R U . . .
C10 C -0.73035(18) -0.46358(15) 0.52076(17) 0.0175(3) Uani 1 1 d . . . . .
H10 H -0.6744 -0.5244 0.5749 0.021 Uiso 1 1 calc R U . . .
C11 C -0.76114(19) -0.50453(15) 0.41538(17) 0.0183(3) Uani 1 1 d . . . . .
H11 H -0.7293 -0.5943 0.3986 0.022 Uiso 1 1 calc R U . . .
C12 C -0.83887(17) -0.41407(14) 0.33370(16) 0.0145(3) Uani 1 1 d . . . . .
C13 C -0.89012(18) -0.28542(15) 0.36518(16) 0.0155(3) Uani 1 1 d . . . . .
H13 H -0.9454 -0.2225 0.3119 0.019 Uiso 1 1 calc R U . . .
C14 C -0.86050(18) -0.24955(15) 0.47367(16) 0.0160(3) Uani 1 1 d . . . . .
H14 H -0.8975 -0.1624 0.4966 0.019 Uiso 1 1 calc R U . . .
C15 C -0.86994(19) -0.45457(16) 0.21287(17) 0.0176(3) Uani 1 1 d . . . . .
O1W O 0.28647(14) -0.12259(11) 0.05573(13) 0.0235(2) Uani 1 1 d D . . . .
H1WA H 0.2361 -0.1944 0.0686 0.035 Uiso 1 1 d DR U . . .
H1WB H 0.3888 -0.1273 0.0012 0.035 Uiso 1 1 d DR U . . .
O2W O 0.06355(15) 0.28297(11) 0.05546(12) 0.0230(2) Uani 1 1 d D . . . .
H2WA H 0.0794 0.3381 0.0983 0.035 Uiso 1 1 d DR U . . .
H2WB H 0.0104 0.3221 0.0036 0.035 Uiso 1 1 d DR U . . .
O4W O -0.4900(6) -0.4526(4) -0.0042(6) 0.0757(14) Uani 0.5 1 d . . P A -1
H4WA H -0.4034 -0.4110 -0.0670 0.113 Uiso 0.5 1 d DR U P A -1
H4WB H -0.5746 -0.3998 0.0060 0.113 Uiso 0.5 1 d DR U P A -1
O3W O -0.3950(2) -0.40644(18) 0.2055(2) 0.0649(5) Uani 1 1 d G . . . .
H3WA H -0.4206 -0.4195 0.1391 0.097 Uiso 1 1 d R U . . .
H3WB H -0.3386 -0.3346 0.1757 0.097 Uiso 1 1 d R U . . .
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'
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_3
O1 Mn1 O2 122.94(4) 2
C1 O1 Mn1 165.65(11) .
C1 O2 Mn1 122.04(9) 2
C14 N1 C10 121.29(12) .
C14 N1 C9 119.05(12) .
C10 N1 C9 119.64(12) .
O1 C1 O2 125.14(13) .
O1 C1 C2 118.17(12) .
O2 C1 C2 116.69(12) .
C3 C2 C8 119.69(12) .
C3 C2 C1 120.74(12) .
C8 C2 C1 119.57(12) .
C2 C3 C4 120.09(12) .
C6 C4 C3 119.66(12) .
C6 C4 C5 120.50(12) .
C3 C4 C5 119.83(12) .
O3 C5 O4 121.64(12) .
O3 C5 C4 118.54(12) .
O4 C5 C4 119.82(12) .
C4 C6 C7 120.53(13) .
C8 C7 C6 119.60(12) .
C8 C7 C9 123.20(12) .
C6 C7 C9 117.17(12) .
C7 C8 C2 120.42(12) .
N1 C9 C7 112.48(11) .
N1 C10 C11 120.19(14) .
C10 C11 C12 119.77(14) .
C11 C12 C13 118.61(13) .
C11 C12 C15 121.13(13) .
C13 C12 C15 120.25(13) .
C14 C13 C12 119.81(13) .
N1 C14 C13 120.26(13) .
O6 C15 O5 127.45(15) .
O6 C15 C12 116.32(13) .
O5 C15 C12 116.22(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1203(11) .
Mn1 O2 2.1309(10) 2
O1 C1 1.2489(17) .
O2 C1 1.2539(17) .
O2 Mn1 2.1310(10) 2
O3 C5 1.2579(17) .
O4 C5 1.2634(17) .
O5 C15 1.249(2) .
O6 C15 1.2387(19) .
N1 C14 1.3443(19) .
N1 C10 1.3490(19) .
N1 C9 1.4777(18) .
C1 C2 1.5102(18) .
C2 C3 1.3937(18) .
C2 C8 1.3988(18) .
C3 C4 1.3980(19) .
C4 C6 1.3917(19) .
C4 C5 1.5024(18) .
C6 C7 1.3947(19) .
C7 C8 1.3883(19) .
C7 C9 1.5142(19) .
C10 C11 1.377(2) .
C11 C12 1.389(2) .
C12 C13 1.391(2) .
C12 C15 1.5264(19) .
C13 C14 1.376(2) .
