#------------------------------------------------------------------------------
#$Date: 2016-03-25 21:21:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 180009 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030354.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_7030354
loop_
_publ_author_name
'Lou, Yongbing'
'Wang, Jingjing'
'Tao, Yinhua'
'Chen, Jinxi'
'Mishima, Akio'
'Ohba, Masaaki'
_publ_section_title
;
 Structure modulation of manganese coordination polymers consisting of
 1,4-naphthalene dicarboxylate and 1,10-phenanthroline.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8508
_journal_page_last               8514
_journal_paper_doi               10.1039/c4dt00388h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C36 H22 Mn2 N2 O9'
_chemical_formula_weight         736.44
_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                 101.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2839(17)
_cell_length_b                   19.604(4)
_cell_length_c                   19.034(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     3031.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0590
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31287
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_correction_T_min  0.7746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0456
_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)+(0.0340P)²+1.6379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                5222
_reflns_number_total             6952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00388h2.cif
_cod_data_source_block           Mn2_967173
_cod_depositor_comments
'Adding full bibliography for 7030353--7030355.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7030354
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
Mn1 Mn 0.32571(4) 0.714623(19) 0.856989(19) 0.02402(10) Uani 1 1 d .
Mn2 Mn 0.67334(4) 0.682887(19) 0.791447(18) 0.02343(10) Uani 1 1 d .
O1 O 0.4332(2) 0.63601(8) 0.79862(9) 0.0312(4) Uani 1 1 d .
O2 O 0.2775(3) 0.58595(11) 0.86350(12) 0.0514(6) Uani 1 1 d .
O3 O 0.4716(3) 0.27246(9) 0.72798(12) 0.0472(5) Uani 1 1 d .
O4 O 0.5916(3) 0.32104(10) 0.64736(11) 0.0507(6) Uani 1 1 d .
O5 O 0.7430(2) 0.69061(11) 0.90550(9) 0.0409(5) Uani 1 1 d .
O6 O 0.5108(2) 0.69851(10) 0.94833(9) 0.0370(5) Uani 1 1 d .
O7 O 0.9043(2) 0.76303(10) 1.29203(9) 0.0349(4) Uani 1 1 d .
O8 O 1.1493(2) 0.76409(12) 1.26169(10) 0.0450(5) Uani 1 1 d .
O9 O 0.1306(3) 0.72472(16) 0.91676(12) 0.0643(8) Uani 1 1 d D
N1 N 0.6162(3) 0.65006(11) 0.67561(11) 0.0323(5) Uani 1 1 d .
N2 N 0.8044(3) 0.58279(11) 0.78603(13) 0.0365(5) Uani 1 1 d .
C1 C 0.4171(3) 0.51557(12) 0.79206(13) 0.0281(6) Uani 1 1 d .
C2 C 0.3659(4) 0.50257(13) 0.72085(14) 0.0365(7) Uani 1 1 d .
H2 H 0.3058 0.5355 0.6916 0.055 Uiso 1 1 calc R
C3 C 0.4025(4) 0.44022(13) 0.69075(14) 0.0350(6) Uani 1 1 d .
H3 H 0.3637 0.4320 0.6423 0.053 Uiso 1 1 calc R
C4 C 0.4938(3) 0.39175(12) 0.73176(13) 0.0270(6) Uani 1 1 d .
C5 C 0.6661(3) 0.35902(14) 0.84949(15) 0.0389(7) Uani 1 1 d .
H5 H 0.6977 0.3189 0.8298 0.058 Uiso 1 1 calc R
C6 C 0.7245(4) 0.37269(17) 0.91950(17) 0.0516(8) Uani 1 1 d .
H6 H 0.7957 0.3420 0.9471 0.077 Uiso 1 1 calc R
C7 C 0.6788(4) 0.43247(17) 0.95087(16) 0.0509(8) Uani 1 1 d .
H7 H 0.7168 0.4406 0.9994 0.076 Uiso 1 1 calc R
C8 C 0.5784(4) 0.47898(15) 0.91026(15) 0.0402(7) Uani 1 1 d .
H8 H 0.5509 0.5191 0.9313 0.060 Uiso 1 1 calc R
C9 C 0.5576(3) 0.40464(12) 0.80528(13) 0.0270(5) Uani 1 1 d .
C10 C 0.5154(3) 0.46698(12) 0.83636(13) 0.0273(6) Uani 1 1 d .
C11 C 0.3720(3) 0.58249(13) 0.82111(14) 0.0284(6) Uani 1 1 d .
C12 C 0.5212(3) 0.32408(13) 0.69924(15) 0.0336(6) Uani 1 1 d .
C13 C 0.7598(3) 0.71499(13) 1.02917(12) 0.0254(5) Uani 1 1 d .
C14 C 0.7305(3) 0.67622(13) 1.08520(13) 0.0287(6) Uani 1 1 d .
H14 H 0.6586 0.6394 1.0765 0.043 Uiso 1 1 calc R
C15 C 0.8086(3) 0.69173(13) 1.15590(13) 0.0269(5) Uani 1 1 d .
H15 H 0.7851 0.6657 1.1936 0.040 Uiso 1 1 calc R
C16 C 0.9180(3) 0.74428(13) 1.16999(12) 0.0237(5) Uani 1 1 d .
C17 C 1.0555(3) 0.84449(15) 1.12509(15) 0.0392(7) Uani 1 1 d .
H17 H 1.1154 0.8532 1.1708 0.059 Uiso 1 1 calc R
C18 C 1.0688(4) 0.88750(17) 1.07043(17) 0.0488(8) Uani 1 1 d .
H18 H 1.1364 0.9256 1.0794 0.073 Uiso 1 1 calc R
C19 C 0.9824(4) 0.87518(16) 1.00120(16) 0.0472(8) Uani 1 1 d .
H19 H 0.9909 0.9057 0.9647 0.071 Uiso 1 1 calc R
C20 C 0.8855(3) 0.81877(15) 0.98651(14) 0.0365(6) Uani 1 1 d .
H20 H 0.8300 0.8108 0.9399 0.055 Uiso 1 1 calc R
C21 C 0.9514(3) 0.78651(13) 1.11304(12) 0.0255(5) Uani 1 1 d .
C22 C 0.8683(3) 0.77198(13) 1.04175(12) 0.0264(5) Uani 1 1 d .
C23 C 0.6638(3) 0.69994(13) 0.95492(13) 0.0277(6) Uani 1 1 d .
C24 C 0.9966(3) 0.75859(13) 1.24689(13) 0.0254(5) Uani 1 1 d .
C25 C 0.5212(4) 0.68283(17) 0.62208(15) 0.0449(7) Uani 1 1 d .
H25 H 0.4717 0.7234 0.6318 0.067 Uiso 1 1 calc R
C26 C 0.4925(5) 0.6586(2) 0.55125(17) 0.0637(11) Uani 1 1 d .
H26 H 0.4255 0.6828 0.5148 0.096 Uiso 1 1 calc R
C27 C 0.5636(5) 0.5996(2) 0.53682(19) 0.0719(13) Uani 1 1 d .
H27 H 0.5484 0.5837 0.4899 0.108 Uiso 1 1 calc R
C28 C 0.7344(6) 0.4978(2) 0.5822(3) 0.0846(15) Uani 1 1 d .
H28 H 0.7224 0.4798 0.5363 0.127 Uiso 1 1 calc R
C29 C 0.8198(6) 0.4634(2) 0.6368(3) 0.0856(16) Uani 1 1 d .
H29 H 0.8615 0.4207 0.6285 0.128 Uiso 1 1 calc R
C30 C 0.9439(5) 0.45689(19) 0.7679(3) 0.0793(14) Uani 1 1 d .
H30 H 0.9906 0.4146 0.7624 0.119 Uiso 1 1 calc R
C31 C 0.9668(4) 0.4863(2) 0.8330(3) 0.0738(12) Uani 1 1 d .
H31 H 1.0293 0.4646 0.8726 0.111 Uiso 1 1 calc R
C32 C 0.8961(4) 0.54957(16) 0.8403(2) 0.0524(9) Uani 1 1 d .
H32 H 0.9138 0.5696 0.8855 0.079 Uiso 1 1 calc R
C33 C 0.6600(4) 0.56220(18) 0.59211(18) 0.0550(9) Uani 1 1 d .
C34 C 0.8497(4) 0.48992(16) 0.7082(2) 0.0597(10) Uani 1 1 d .
C35 C 0.6833(3) 0.59022(15) 0.66150(15) 0.0378(7) Uani 1 1 d .
C36 C 0.7825(3) 0.55390(14) 0.72003(17) 0.0392(7) Uani 1 1 d .
H91 H 0.038(3) 0.7309(17) 0.8887(15) 0.059 Uiso 1 1 d D
H92 H 0.146(5) 0.6815(17) 0.916(2) 0.059 Uiso 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'
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
O6 Mn1 O8 175.96(8) . 4_475
O6 Mn1 O9 94.48(8) . .
O8 Mn1 O9 88.35(8) 4_475 .
O6 Mn1 O1 90.61(7) . .
O8 Mn1 O1 89.15(8) 4_475 .
O9 Mn1 O1 138.81(10) . .
O6 Mn1 O4 89.50(8) . 2_656
O8 Mn1 O4 87.10(9) 4_475 2_656
O9 Mn1 O4 101.72(10) . 2_656
O1 Mn1 O4 119.19(8) . 2_656
O6 Mn1 H92 89.3(10) . .
O8 Mn1 H92 94.4(10) 4_475 .
O9 Mn1 H92 23.0(9) . .
O1 Mn1 H92 116.7(9) . .
O4 Mn1 H92 124.1(9) 2_656 .
O3 Mn2 O5 98.64(8) 2_656 .
O3 Mn2 O7 93.70(8) 2_656 4_575
O5 Mn2 O7 84.12(7) . 4_575
O3 Mn2 O1 82.52(7) 2_656 .
O5 Mn2 O1 92.00(8) . .
O7 Mn2 O1 174.14(7) 4_575 .
O3 Mn2 N2 167.14(8) 2_656 .
O5 Mn2 N2 94.06(8) . .
O7 Mn2 N2 89.65(8) 4_575 .
O1 Mn2 N2 95.02(7) . .
O3 Mn2 N1 93.54(9) 2_656 .
O5 Mn2 N1 167.15(8) . .
O7 Mn2 N1 99.23(8) 4_575 .
O1 Mn2 N1 85.52(8) . .
N2 Mn2 N1 73.65(9) . .
C11 O1 Mn1 100.45(15) . .
C11 O1 Mn2 141.37(17) . .
Mn1 O1 Mn2 101.41(7) . .
C12 O3 Mn2 144.44(19) . 2_646
C12 O4 Mn1 105.84(18) . 2_646
C23 O5 Mn2 133.65(17) . .
C23 O6 Mn1 129.85(16) . .
C24 O7 Mn2 132.63(16) . 4_576
C24 O8 Mn1 134.83(17) . 4_676
Mn1 O9 H91 111(2) . .
Mn1 O9 H92 77(3) . .
H91 O9 H92 104(4) . .
C25 N1 C35 118.4(3) . .
C25 N1 Mn2 126.4(2) . .
C35 N1 Mn2 115.25(18) . .
C32 N2 C36 117.9(3) . .
C32 N2 Mn2 126.8(2) . .
C36 N2 Mn2 115.27(18) . .
C2 C1 C10 119.8(2) . .
C2 C1 C11 118.6(2) . .
C10 C1 C11 121.6(2) . .
C1 C2 C3 121.1(2) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C4 C3 C2 120.8(2) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C9 120.0(2) . .
C3 C4 C12 119.5(2) . .
C9 C4 C12 120.5(2) . .
C6 C5 C9 121.4(3) . .
C6 C5 H5 119.3 . .
C9 C5 H5 119.3 . .
C5 C6 C7 120.8(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 120.1(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C10 121.0(3) . .
C7 C8 H8 119.5 . .
C10 C8 H8 119.5 . .
C4 C9 C5 122.9(2) . .
C4 C9 C10 119.1(2) . .
C5 C9 C10 118.0(2) . .
C1 C10 C8 122.3(2) . .
C1 C10 C9 119.1(2) . .
C8 C10 C9 118.6(2) . .
O2 C11 O1 121.3(2) . .
O2 C11 C1 121.7(2) . .
O1 C11 C1 116.9(2) . .
O4 C12 O3 123.4(3) . .
O4 C12 C4 120.2(2) . .
O3 C12 C4 116.4(3) . .
C14 C13 C22 120.4(2) . .
C14 C13 C23 118.7(2) . .
C22 C13 C23 120.7(2) . .
C13 C14 C15 120.4(2) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 121.0(2) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C21 120.4(2) . .
C15 C16 C24 118.4(2) . .
C21 C16 C24 121.1(2) . .
C18 C17 C21 120.7(3) . .
C18 C17 H17 119.7 . .
C21 C17 H17 119.7 . .
C17 C18 C19 120.9(3) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 120.6(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C22 120.7(2) . .
C19 C20 H20 119.6 . .
C22 C20 H20 119.6 . .
C17 C21 C22 118.7(2) . .
C17 C21 C16 122.8(2) . .
C22 C21 C16 118.4(2) . .
C20 C22 C13 122.1(2) . .
C20 C22 C21 118.4(2) . .
C13 C22 C21 119.2(2) . .
O6 C23 O5 126.0(2) . .
O6 C23 C13 115.9(2) . .
O5 C23 C13 118.1(2) . .
O8 C24 O7 124.4(2) . .
O8 C24 C16 117.6(2) . .
O7 C24 C16 118.0(2) . .
N1 C25 C26 122.5(3) . .
N1 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C27 C26 C25 119.1(4) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C33 120.2(3) . .
C26 C27 H27 119.9 . .
C33 C27 H27 119.9 . .
C29 C28 C33 121.6(4) . .
C29 C28 H28 119.2 . .
C33 C28 H28 119.2 . .
C28 C29 C34 121.8(4) . .
C28 C29 H29 119.1 . .
C34 C29 H29 119.1 . .
C31 C30 C34 120.2(3) . .
C31 C30 H30 119.9 . .
C34 C30 H30 119.9 . .
C30 C31 C32 119.2(4) . .
C30 C31 H31 120.4 . .
C32 C31 H31 120.4 . .
N2 C32 C31 123.2(4) . .
N2 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
C27 C33 C35 117.1(3) . .
C27 C33 C28 124.0(4) . .
C35 C33 C28 118.9(4) . .
C30 C34 C36 117.1(4) . .
C30 C34 C29 124.5(4) . .
C36 C34 C29 118.4(4) . .
N1 C35 C33 122.7(3) . .
N1 C35 C36 118.2(2) . .
C33 C35 C36 119.1(3) . .
N2 C36 C34 122.3(3) . .
N2 C36 C35 117.6(2) . .
C34 C36 C35 120.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.1059(18) .
Mn1 O8 2.1369(19) 4_475
Mn1 O9 2.159(2) .
Mn1 O1 2.1882(18) .
Mn1 O4 2.202(2) 2_656
Mn1 H92 2.14(4) .
Mn2 O3 2.1186(19) 2_656
Mn2 O5 2.1403(18) .
Mn2 O7 2.1852(18) 4_575
Mn2 O1 2.2193(18) .
Mn2 N2 2.254(2) .
Mn2 N1 2.257(2) .
O1 C11 1.275(3) .
O2 C11 1.231(3) .
O3 C12 1.257(3) .
O3 Mn2 2.1187(19) 2_646
O4 C12 1.242(3) .
O4 Mn1 2.202(2) 2_646
O5 C23 1.261(3) .
O6 C23 1.250(3) .
O7 C24 1.260(3) .
O7 Mn2 2.1852(18) 4_576
O8 C24 1.246(3) .
O8 Mn1 2.1369(19) 4_676
O9 H91 0.853(18) .
O9 H92 0.86(3) .
N1 C25 1.326(4) .
N1 C35 1.348(4) .
N2 C32 1.328(4) .
N2 C36 1.358(4) .
C1 C2 1.363(4) .
C1 C10 1.419(3) .
C1 C11 1.499(3) .
C2 C3 1.407(4) .
C2 H2 0.9300 .
C3 C4 1.362(4) .
C3 H3 0.9300 .
C4 C9 1.419(3) .
C4 C12 1.499(3) .
C5 C6 1.353(4) .
C5 C9 1.422(4) .
C5 H5 0.9300 .
C6 C7 1.400(4) .
C6 H6 0.9300 .
C7 C8 1.367(4) .
C7 H7 0.9300 .
C8 C10 1.421(4) .
C8 H8 0.9300 .
C9 C10 1.431(3) .
C13 C14 1.369(3) .
C13 C22 1.425(3) .
C13 C23 1.510(3) .
C14 C15 1.408(3) .
C14 H14 0.9300 .
C15 C16 1.364(3) .
C15 H15 0.9300 .
C16 C21 1.433(3) .
C16 C24 1.508(3) .
C17 C18 1.360(4) .
C17 C21 1.418(4) .
C17 H17 0.9300 .
C18 C19 1.393(4) .
C18 H18 0.9300 .
C19 C20 1.363(4) .
C19 H19 0.9300 .
C20 C22 1.423(3) .
C20 H20 0.9300 .
C21 C22 1.426(3) .
C25 C26 1.405(4) .
C25 H25 0.9300 .
C26 C27 1.351(6) .
C26 H26 0.9300 .
C27 C33 1.398(6) .
C27 H27 0.9300 .
C28 C29 1.322(6) .
C28 C33 1.434(6) .
C28 H28 0.9300 .
C29 C34 1.432(6) .
C29 H29 0.9300 .
C30 C31 1.347(6) .
C30 C34 1.405(6) .
C30 H30 0.9300 .
C31 C32 1.390(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C35 1.409(4) .
C34 C36 1.408(4) .
C35 C36 1.438(4) .
