#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342265.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_4342265
loop_
_publ_author_name
'Béziau, Antoine'
'Baudron, Stéphane A'
'Rogez, Guillaume'
'Hosseini, Mir Wais'
_publ_section_title
;
 Assembly, disassembly, and reassembly: conversion of homometallic
 coordination networks into mixed metal-organic frameworks.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2032
_journal_page_last               2039
_journal_paper_doi               10.1021/ic502950k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C48 H34 N10 Ni, C4 H10 O '
_chemical_formula_sum            'C52 H44 N10 Ni O'
_chemical_formula_weight         883.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 115.8840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8638(3)
_cell_length_b                   10.3919(2)
_cell_length_c                   15.4982(3)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.44
_cell_volume                     2153.74(8)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65828
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0435
_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)+(0.0621P)²+1.2181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                4790
_reflns_number_total             5828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502950k_si_001.cif
_cod_data_source_block           complex9
_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/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342263--4342270.cif.
;
_cod_original_cell_volume        2153.74(7)
_cod_original_sg_symbol_H-M      'P2/c  '
_cod_database_code               4342265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.48322(16) 0.70651(17) 0.89492(14) 0.0277(4) Uani 1 1 d .
H1 H 0.5507 0.6954 0.9356 0.033 Uiso 1 1 calc R
C2 C 0.41618(17) 0.77754(18) 0.91943(15) 0.0325(5) Uani 1 1 d .
H2 H 0.4311 0.8197 0.9770 0.039 Uiso 1 1 calc R
C3 C 0.32562(15) 0.77169(17) 0.84176(15) 0.0289(4) Uani 1 1 d .
H3 H 0.2664 0.8086 0.8363 0.035 Uiso 1 1 calc R
C4 C 0.33865(14) 0.69802(16) 0.76977(14) 0.0242(4) Uani 1 1 d .
C5 C 0.26654(14) 0.67078(16) 0.67719(15) 0.0267(4) Uani 1 1 d .
C6 C 0.27831(14) 0.59195(17) 0.60927(14) 0.0263(4) Uani 1 1 d .
C7 C 0.20787(15) 0.5711(2) 0.51225(16) 0.0349(5) Uani 1 1 d .
H7 H 0.1448 0.6081 0.4812 0.042 Uiso 1 1 calc R
C8 C 0.25040(16) 0.4863(2) 0.47317(16) 0.0338(5) Uani 1 1 d .
H8 H 0.2220 0.4536 0.4111 0.041 Uiso 1 1 calc R
C9 C 0.34619(15) 0.45897(17) 0.54651(14) 0.0277(4) Uani 1 1 d .
H9 H 0.3915 0.4036 0.5391 0.033 Uiso 1 1 calc R
C10 C 0.16660(15) 0.73338(18) 0.64703(16) 0.0298(4) Uani 1 1 d .
C11 C 0.08039(17) 0.6603(2) 0.6201(2) 0.0529(7) Uani 1 1 d .
H11 H 0.0848 0.5711 0.6193 0.063 Uiso 1 1 calc R
C12 C -0.01211(18) 0.7171(2) 0.5943(2) 0.0547(7) Uani 1 1 d .
H12 H -0.0687 0.6665 0.5785 0.066 Uiso 1 1 calc R
C13 C -0.01944(15) 0.8497(2) 0.59216(17) 0.0355(5) Uani 1 1 d .
C14 C 0.06450(16) 0.9238(2) 0.61445(16) 0.0345(4) Uani 1 1 d .
H14 H 0.0591 1.0130 0.6105 0.041 Uiso 1 1 calc R
C15 C 0.15703(15) 0.86611(18) 0.64268(15) 0.0311(4) Uani 1 1 d .
H15 H 0.2135 0.9172 0.6589 0.037 Uiso 1 1 calc R
C16 C -0.1330(2) 1.0239(3) 0.5947(2) 0.0489(6) Uani 1 1 d .
H16 H -0.0841 1.0730 0.6422 0.059 Uiso 1 1 calc R
C17 C -0.27185(19) 0.9602(3) 0.4879(2) 0.0488(7) Uani 1 1 d .
H17 H -0.3396 0.9577 0.4461 0.059 Uiso 1 1 calc R
C18 C -0.20514(17) 0.8679(2) 0.49344(19) 0.0442(6) Uani 1 1 d .
H18 H -0.2179 0.7923 0.4580 0.053 Uiso 1 1 calc R
C19 C 0.61438(14) 0.36608(17) 0.65663(14) 0.0263(4) Uani 1 1 d .
H19 H 0.6313 0.4451 0.6397 0.032 Uiso 1 1 calc R
C20 C 0.65176(15) 0.25385(18) 0.63381(15) 0.0289(4) Uani 1 1 d .
H20 H 0.6932 0.2590 0.6031 0.035 Uiso 1 1 calc R
C21 C 0.62658(14) 0.13696(18) 0.65716(14) 0.0286(4) Uani 1 1 d .
H21 H 0.6507 0.0617 0.6423 0.034 Uiso 1 1 calc R
C22 C 0.56388(13) 0.13102(16) 0.70389(13) 0.0226(4) Uani 1 1 d .
C23 C 0.53159(13) 0.24834(15) 0.72528(12) 0.0197(3) Uani 1 1 d .
C24 C 0.53137(15) 0.01305(17) 0.72876(15) 0.0284(4) Uani 1 1 d .
H24 H 0.5536 -0.0648 0.7156 0.034 Uiso 1 1 calc R
N1 N 0.43807(12) 0.65767(13) 0.80687(11) 0.0237(3) Uani 1 1 d .
N2 N 0.36453(11) 0.52116(14) 0.62744(11) 0.0232(3) Uani 1 1 d .
N3 N -0.11459(13) 0.90986(18) 0.56260(14) 0.0388(4) Uani 1 1 d .
N4 N -0.22701(17) 1.0568(2) 0.55146(18) 0.0555(6) Uani 1 1 d .
N5 N 0.55584(11) 0.36459(13) 0.70143(11) 0.0216(3) Uani 1 1 d .
Ni1 Ni 0.5000 0.52504(3) 0.7500 0.01998(11) Uani 1 2 d S
C25 C 0.0628(5) 0.3487(5) 0.7270(4) 0.1284(19) Uani 1 1 d .
H25A H 0.0247 0.4226 0.6916 0.154 Uiso 1 1 calc R
H25B H 0.1169 0.3797 0.7857 0.154 Uiso 1 1 calc R
C26 C 0.1029(4) 0.2847(4) 0.6721(4) 0.1150(17) Uani 1 1 d .
H26A H 0.1314 0.2043 0.7020 0.173 Uiso 1 1 calc R
H26B H 0.1539 0.3371 0.6676 0.173 Uiso 1 1 calc R
H26C H 0.0509 0.2690 0.6089 0.173 Uiso 1 1 calc R
O1 O 0.0000 0.2668(4) 0.7500 0.0845(10) Uani 1 2 d S
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'
Ni Ni 0.3393 1.1124 '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_1
_geom_angle_site_symmetry_3
N1 C1 C2 111.98(18) . .
N1 C1 H1 124.0 . .
C2 C1 H1 124.0 . .
C3 C2 C1 106.21(17) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
C2 C3 C4 107.15(16) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
C5 C4 N1 124.25(16) . .
C5 C4 C3 127.20(17) . .
N1 C4 C3 108.55(17) . .
C4 C5 C6 126.77(17) . .
C4 C5 C10 116.43(16) . .
C6 C5 C10 116.79(18) . .
N2 C6 C5 124.08(18) . .
N2 C6 C7 108.66(16) . .
C5 C6 C7 127.26(18) . .
C8 C7 C6 107.22(18) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 105.77(19) . .
C7 C8 H8 127.1 . .
C9 C8 H8 127.1 . .
N2 C9 C8 112.43(17) . .
N2 C9 H9 123.8 . .
C8 C9 H9 123.8 . .
C15 C10 C11 117.94(18) . .
C15 C10 C5 120.97(17) . .
C11 C10 C5 121.06(17) . .
C12 C11 C10 121.5(2) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C13 C12 C11 119.4(2) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C14 C13 C12 119.94(19) . .
C14 C13 N3 119.88(19) . .
C12 C13 N3 120.1(2) . .
C13 C14 C15 120.25(19) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C10 120.88(19) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
N4 C16 N3 112.5(3) . .
N4 C16 H16 123.7 . .
N3 C16 H16 123.7 . .
C18 C17 N4 111.3(2) . .
C18 C17 H17 124.4 . .
N4 C17 H17 124.4 . .
C17 C18 N3 105.4(2) . .
C17 C18 H18 127.3 . .
N3 C18 H18 127.3 . .
N5 C19 C20 122.95(16) . .
N5 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
C21 C20 C19 119.24(16) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C21 C22 119.63(16) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C23 C22 C21 117.06(15) . .
C23 C22 C24 119.37(15) . .
C21 C22 C24 123.56(16) . .
N5 C23 C22 123.40(15) . .
N5 C23 C23 117.05(9) . 2_656
C22 C23 C23 119.55(10) . 2_656
C24 C24 C22 121.03(10) 2_656 .
C24 C24 H24 119.5 2_656 .
C22 C24 H24 119.5 . .
C1 N1 C4 106.09(15) . .
C1 N1 Ni1 125.12(13) . .
C4 N1 Ni1 128.03(12) . .
C9 N2 C6 105.90(16) . .
C9 N2 Ni1 126.10(13) . .
C6 N2 Ni1 127.72(12) . .
C16 N3 C18 106.05(19) . .
C16 N3 C13 126.5(2) . .
C18 N3 C13 127.4(2) . .
C16 N4 C17 104.8(2) . .
C19 N5 C23 117.70(14) . .
C19 N5 Ni1 128.13(12) . .
C23 N5 Ni1 114.06(10) . .
N1 Ni1 N1 95.86(8) 2_656 .
N1 Ni1 N2 93.30(6) 2_656 .
N1 Ni1 N2 88.19(6) . .
N1 Ni1 N2 88.19(6) 2_656 2_656
N1 Ni1 N2 93.30(6) . 2_656
N2 Ni1 N2 177.78(8) . 2_656
N1 Ni1 N5 170.87(5) 2_656 2_656
N1 Ni1 N5 93.24(6) . 2_656
N2 Ni1 N5 86.37(6) . 2_656
N2 Ni1 N5 91.90(6) 2_656 2_656
N1 Ni1 N5 93.24(6) 2_656 .
N1 Ni1 N5 170.87(5) . .
N2 Ni1 N5 91.90(6) . .
N2 Ni1 N5 86.37(6) 2_656 .
N5 Ni1 N5 77.66(7) 2_656 .
C26 C25 O1 111.7(4) . .
C26 C25 H25A 109.3 . .
O1 C25 H25A 109.3 . .
C26 C25 H25B 109.3 . .
O1 C25 H25B 109.3 . .
H25A C25 H25B 107.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 O1 C25 106.4(6) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.331(2) .
C1 C2 1.419(3) .
C1 H1 0.9300 .
C2 C3 1.360(3) .
C2 H2 0.9300 .
C3 C4 1.434(2) .
C3 H3 0.9300 .
C4 C5 1.395(3) .
C4 N1 1.396(2) .
C5 C6 1.404(3) .
C5 C10 1.497(3) .
C6 N2 1.396(2) .
C6 C7 1.425(3) .
C7 C8 1.370(3) .
C7 H7 0.9300 .
C8 C9 1.410(3) .
C8 H8 0.9300 .
C9 N2 1.329(2) .
C9 H9 0.9300 .
C10 C15 1.385(3) .
C10 C11 1.388(3) .
C11 C12 1.385(3) .
C11 H11 0.9300 .
C12 C13 1.381(3) .
C12 H12 0.9300 .
C13 C14 1.376(3) .
C13 N3 1.427(3) .
C14 C15 1.385(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 N4 1.304(3) .
C16 N3 1.359(3) .
C16 H16 0.9300 .
C17 C18 1.355(3) .
C17 N4 1.360(4) .
C17 H17 0.9300 .
C18 N3 1.375(3) .
C18 H18 0.9300 .
C19 N5 1.329(2) .
C19 C20 1.402(2) .
C19 H19 0.9300 .
C20 C21 1.366(3) .
C20 H20 0.9300 .
C21 C22 1.409(3) .
C21 H21 0.9300 .
C22 C23 1.402(2) .
C22 C24 1.431(2) .
C23 N5 1.357(2) .
C23 C23 1.448(3) 2_656
C24 C24 1.356(4) 2_656
C24 H24 0.9300 .
N1 Ni1 2.0572(14) .
N2 Ni1 2.0796(16) .
N5 Ni1 2.1403(14) .
Ni1 N1 2.0572(14) 2_656
Ni1 N2 2.0796(16) 2_656
Ni1 N5 2.1403(14) 2_656
C25 C26 1.401(6) .
C25 O1 1.419(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
O1 C25 1.419(5) 2_556
