#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302170.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_4302170
loop_
_publ_author_name
'Zi-Lu Chen'
'Chun-Fang Jiang'
'Wei-Hong Yan'
'Fu-Pei Liang'
'Stuart R. Batten'
_publ_contact_author_address
;
School of Chemistry and Chemical Engineering
Guangxi Normal University
Guilin 541004
China
;
_publ_contact_author_email       fliangoffice@yahoo.com
_publ_contact_author_name        'Liang, Fu-Pei'
_publ_section_title
;
Three-Dimensional Metal Azide Coordination Polymers with Amino Carboxylate
Coligands: Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4674
_journal_page_last               4684
_journal_paper_doi               10.1021/ic802026n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C7 H6 Mn N4 O2'
_chemical_formula_sum            'C7 H6 Mn N4 O2'
_chemical_formula_weight         233.10
_chemical_name_systematic
;
 ?
;
_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                 102.365(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.211(4)
_cell_length_b                   11.186(5)
_cell_length_c                   8.034(3)
_cell_measurement_reflns_used    1763
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.076
_cell_measurement_theta_min      2.906
_cell_volume                     808.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4002
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0274
_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)+(0.0247P)²+0.3238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                1102
_reflns_number_total             1422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802026n_si_001_3.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        808.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302170
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.51188(4) 0.87381(4) 0.37228(5) 0.02371(14) Uani 1 1 d . . .
N1 N 1.3189(2) 0.9558(2) 0.1724(3) 0.0378(6) Uani 1 1 d . . .
H1A H 1.3209 1.0352 0.1904 0.045 Uiso 1 1 calc R . .
H1B H 1.3404 0.9442 0.0694 0.045 Uiso 1 1 calc R . .
N2 N 0.6049(2) 1.06883(19) 0.4211(3) 0.0246(5) Uani 1 1 d . . .
N3 N 0.6000(2) 1.13167(19) 0.2995(3) 0.0249(5) Uani 1 1 d . . .
N4 N 0.5967(3) 1.1926(2) 0.1796(3) 0.0347(6) Uani 1 1 d . . .
O1 O 0.6313(2) 0.86785(18) 0.1776(3) 0.0384(5) Uani 1 1 d . . .
O2 O 0.6854(2) 0.69699(17) 0.0612(3) 0.0395(5) Uani 1 1 d . . .
C1 C 0.7176(3) 0.7982(2) 0.1258(3) 0.0280(6) Uani 1 1 d . . .
C2 C 0.8761(3) 0.8400(2) 0.1390(3) 0.0265(6) Uani 1 1 d . . .
C3 C 0.9304(3) 0.9415(2) 0.2327(3) 0.0330(7) Uani 1 1 d . . .
H3 H 0.8683 0.9850 0.2875 0.040 Uiso 1 1 calc R . .
C4 C 1.0759(3) 0.9781(3) 0.2448(4) 0.0370(7) Uani 1 1 d . . .
H4 H 1.1117 1.0445 0.3106 0.044 Uiso 1 1 calc R . .
C5 C 1.1676(3) 0.9171(2) 0.1601(4) 0.0302(7) Uani 1 1 d . . .
C6 C 1.1148(3) 0.8164(3) 0.0655(4) 0.0344(7) Uani 1 1 d . . .
H6 H 1.1763 0.7747 0.0078 0.041 Uiso 1 1 calc R . .
C7 C 0.9714(3) 0.7784(3) 0.0572(4) 0.0322(7) Uani 1 1 d . . .
H7 H 0.9377 0.7099 -0.0047 0.039 Uiso 1 1 calc 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'
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
_geom_angle_publ_flag
O1 Mn1 O2 94.99(9) . 4_576 ?
O1 Mn1 N2 165.19(8) . 3_676 ?
O2 Mn1 N2 89.12(9) 4_576 3_676 ?
O1 Mn1 N4 96.67(8) . 2_645 ?
O2 Mn1 N4 91.90(8) 4_576 2_645 ?
N2 Mn1 N4 97.41(8) 3_676 2_645 ?
O1 Mn1 N1 86.70(9) . 1_455 ?
O2 Mn1 N1 177.94(9) 4_576 1_455 ?
N2 Mn1 N1 88.95(9) 3_676 1_455 ?
N4 Mn1 N1 89.06(9) 2_645 1_455 ?
O1 Mn1 N2 85.60(8) . . ?
O2 Mn1 N2 92.03(8) 4_576 . ?
N2 Mn1 N2 80.03(8) 3_676 . ?
N4 Mn1 N2 175.27(8) 2_645 . ?
N1 Mn1 N2 86.93(8) 1_455 . ?
C5 N1 Mn1 121.06(17) . 1_655 ?
C5 N1 H1A 107.1 . . ?
Mn1 N1 H1A 107.1 1_655 . ?
C5 N1 H1B 107.1 . . ?
Mn1 N1 H1B 107.1 1_655 . ?
H1A N1 H1B 106.8 . . ?
N3 N2 Mn1 119.56(17) . 3_676 ?
N3 N2 Mn1 117.46(17) . . ?
Mn1 N2 Mn1 99.97(8) 3_676 . ?
N4 N3 N2 179.1(3) . . ?
N3 N4 Mn1 127.16(19) . 2_655 ?
C1 O1 Mn1 137.95(19) . . ?
C1 O2 Mn1 135.42(19) . 4_575 ?
O1 C1 O2 126.3(3) . . ?
O1 C1 C2 117.3(2) . . ?
O2 C1 C2 116.5(2) . . ?
C7 C2 C3 118.0(2) . . ?
C7 C2 C1 120.8(2) . . ?
C3 C2 C1 121.2(2) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 N1 120.3(3) . . ?
C6 C5 N1 120.1(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.097(2) . ?
Mn1 O2 2.109(2) 4_576 ?
Mn1 N2 2.255(2) 3_676 ?
Mn1 N4 2.259(2) 2_645 ?
Mn1 N1 2.314(2) 1_455 ?
Mn1 N2 2.346(2) . ?
N1 C5 1.442(3) . ?
N1 Mn1 2.314(2) 1_655 ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 N3 1.197(3) . ?
N2 Mn1 2.255(2) 3_676 ?
N3 N4 1.175(3) . ?
N4 Mn1 2.259(2) 2_655 ?
O1 C1 1.246(3) . ?
O2 C1 1.254(3) . ?
O2 Mn1 2.109(2) 4_575 ?
C1 C2 1.515(4) . ?
C2 C7 1.388(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C6 C7 1.375(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mn1 N2 N3 45.41(19) . . . . ?
O2 Mn1 N2 N3 140.27(19) 4_576 . . . ?
N2 Mn1 N2 N3 -131.0(2) 3_676 . . . ?
N1 Mn1 N2 N3 -41.51(19) 1_455 . . . ?
O1 Mn1 N2 Mn1 176.40(9) . . . 3_676 ?
O2 Mn1 N2 Mn1 -88.75(9) 4_576 . . 3_676 ?
N2 Mn1 N2 Mn1 0.0 3_676 . . 3_676 ?
N1 Mn1 N2 Mn1 89.48(9) 1_455 . . 3_676 ?
O2 Mn1 O1 C1 41.6(3) 4_576 . . . ?
N2 Mn1 O1 C1 147.3(3) 3_676 . . . ?
N4 Mn1 O1 C1 -50.9(3) 2_645 . . . ?
N1 Mn1 O1 C1 -139.5(3) 1_455 . . . ?
N2 Mn1 O1 C1 133.3(3) . . . . ?
Mn1 O1 C1 O2 66.3(4) . . . . ?
Mn1 O1 C1 C2 -114.8(3) . . . . ?
Mn1 O2 C1 O1 47.0(4) 4_575 . . . ?
Mn1 O2 C1 C2 -131.9(2) 4_575 . . . ?
O1 C1 C2 C7 -168.2(3) . . . . ?
O2 C1 C2 C7 10.7(4) . . . . ?
O1 C1 C2 C3 11.4(4) . . . . ?
O2 C1 C2 C3 -169.6(3) . . . . ?
C7 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 N1 179.7(2) . . . . ?
Mn1 N1 C5 C4 94.3(3) 1_655 . . . ?
Mn1 N1 C5 C6 -84.3(3) 1_655 . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
N1 C5 C6 C7 178.6(3) . . . . ?
C5 C6 C7 C2 1.3(4) . . . . ?
C3 C2 C7 C6 -0.8(4) . . . . ?
C1 C2 C7 C6 178.8(3) . . . . ?
