#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052438.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_7052438
loop_
_publ_author_name
'Luminita Toma'
'Rodrigue Lescouëzec'
'Jacqueline Vaissermann'
'Patrick Herson'
'Valérie Marvaud'
'Francesc Lloret'
'Miguel Julve'
_publ_section_title
;
 [CrIII(L)(CN)4]-: a new building block in designing cyanide-bridged
 4,2-ribbon-like chains {[CrIII(L)(CN)4]2Mn(H2O)2}·nH2O [L =
 2-aminomethylpyridine (n = 6) and 1,10-phenanthroline (n = 4)]
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              210
_journal_paper_doi               10.1039/b413473g
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety
;
' {[C20 H20 Cr2 Mn1 N12 O2], (H2 O)6}n '
;
_chemical_formula_sum            'C20 H32 Cr2 Mn N12 O8'
_chemical_formula_weight         727.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             04-19-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                101.66(4)
_cell_angle_beta                 107.08(4)
_cell_angle_gamma                96.72(5)
_cell_formula_units_Z            1
_cell_length_a                   7.191(5)
_cell_length_b                   10.566(7)
_cell_length_c                   11.906(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     831.7(9)
_computing_cell_refinement
;
Cad4 Express, (Straver, 1992)
;
_computing_data_collection
;
Cad4 Express, (Straver, 1992)
;
_computing_data_reduction
;
RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-Nonius CAD4
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3182
_diffrn_reflns_theta_full        24.965
_diffrn_reflns_theta_max         24.965
_diffrn_reflns_theta_min         1.848
_diffrn_standards_decay_%        1.87
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Azimutal absorption correction (North et al, 1968)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       1790(80)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0327
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000307
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
22.6 -7.99 16.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0632
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0618
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2668
_reflns_number_total             2925
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b413473g.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refU ' changed to
'refU' 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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C20 H32 Cr2 Mn1 N12 O8 '
_cod_database_code               7052438
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0599
_reflns_number_all               2924
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mn1 Mn 1.0000 0.0000 0.0000 0.0343 1.0000 Uani S . . . . .
Cr1 Cr 0.70539(6) 0.26129(4) 0.31516(4) 0.0288 1.0000 Uani . . . . . .
O1 O 0.9823(5) -0.1601(3) 0.0912(3) 0.0689 1.0000 Uani . . . . . .
N1 N 0.8228(5) 0.0992(3) 0.0979(3) 0.0557 1.0000 Uani . . . . . .
N2 N 0.6660(9) 0.5074(5) 0.1985(5) 0.1054 1.0000 Uani . . . . . .
N3 N 1.1748(4) 0.3673(3) 0.4374(3) 0.0507 1.0000 Uani . . . . . .
N4 N 1.2669(4) 0.1133(3) 0.1511(3) 0.0488 1.0000 Uani . . . . . .
N11 N 0.6366(4) 0.3516(2) 0.4653(2) 0.0368 1.0000 Uani . . . . . .
N12 N 0.7255(4) 0.1165(2) 0.4095(2) 0.0336 1.0000 Uani . . . . . .
C1 C 0.7782(5) 0.1578(3) 0.1740(3) 0.0411 1.0000 Uani . . . . . .
C2 C 0.6788(6) 0.4195(4) 0.2410(4) 0.0564 1.0000 Uani . . . . . .
C3 C 1.0072(4) 0.3356(3) 0.3992(3) 0.0359 1.0000 Uani . . . . . .
C4 C 1.4169(4) 0.1723(3) 0.2145(3) 0.0361 1.0000 Uani . . . . . .
C11 C 0.7321(5) 0.2989(3) 0.5694(3) 0.0452 1.0000 Uani . . . . . .
C12 C 0.7381(4) 0.1571(3) 0.5263(3) 0.0373 1.0000 Uani . . . . . .
C13 C 0.7593(5) 0.0721(4) 0.6024(3) 0.0506 1.0000 Uani . . . . . .
C14 C 0.7664(5) -0.0569(4) 0.5558(4) 0.0531 1.0000 Uani . . . . . .
C15 C 0.7498(5) -0.0989(3) 0.4364(4) 0.0506 1.0000 Uani . . . . . .
C16 C 0.7298(5) -0.0108(3) 0.3654(3) 0.0419 1.0000 Uani . . . . . .
O11 O 0.1373(14) 0.4389(7) 0.1535(8) 0.1819 1.0000 Uani . . . . . .
O12 O 0.2340(13) 0.6752(10) 0.1028(13) 0.2722 1.0000 Uani . . . . . .
O13 O 0.6235(7) 0.7100(5) 0.0801(6) 0.1311 1.0000 Uani . . . . . .
H111 H 0.8690 0.3500 0.6131 0.081(5) 1.0000 Uiso . . . . . .
H112 H 0.6528 0.3075 0.6272 0.081(5) 1.0000 Uiso . . . . . .
H131 H 0.7683 0.1049 0.6899 0.081(5) 1.0000 Uiso . . . . . .
H141 H 0.7843 -0.1201 0.6094 0.081(5) 1.0000 Uiso . . . . . .
H151 H 0.7541 -0.1935 0.3996 0.081(5) 1.0000 Uiso . . . . . .
H161 H 0.7163 -0.0427 0.2772 0.081(5) 1.0000 Uiso . . . . . .
H11 H 0.8317 -0.2103 0.0640 0.081(5) 1.0000 Uiso . . . . . .
H12 H 1.0796 -0.2438 0.0813 0.081(5) 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cr  ' 0.3209 0.6236 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 International_Tables_Vol_IV_Table_2.2B
'Mn  ' 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 . Mn1 . N1 . 87.60(11) yes
N4 . Mn1 . O1 . 91.28(12) yes
N1 . Mn1 . O1 . 89.57(13) yes
N4 . Mn1 . N1 2_755 92.40(11) yes
N1 . Mn1 . N1 2_755 179.995 yes
O1 . Mn1 . N1 2_755 90.43(13) yes
N4 . Mn1 . O1 2_755 88.72(12) yes
N1 . Mn1 . O1 2_755 90.43(13) yes
O1 . Mn1 . O1 2_755 179.995 yes
N1 2_755 Mn1 . O1 2_755 89.57(13) yes
N4 . Mn1 . N4 2_755 179.995 yes
N1 . Mn1 . N4 2_755 92.40(12) yes
O1 . Mn1 . N4 2_755 88.72(12) yes
N1 2_755 Mn1 . N4 2_755 87.60(12) yes
O1 2_755 Mn1 . N4 2_755 91.28(12) yes
C3 . Cr1 . C2 . 89.63(14) yes
C3 . Cr1 . C1 . 86.91(12) yes
C2 . Cr1 . C1 . 92.16(16) yes
C3 . Cr1 . N12 . 90.19(10) yes
C2 . Cr1 . N12 . 172.42(14) yes
C1 . Cr1 . N12 . 95.40(12) yes
C3 . Cr1 . N11 . 92.69(11) yes
C2 . Cr1 . N11 . 93.14(15) yes
C1 . Cr1 . N11 . 174.68(11) yes
N12 . Cr1 . N11 . 79.30(10) yes
H12 . O1 . H11 . 106.320 no
H12 . O1 . Mn1 . 120.305 no
H11 . O1 . Mn1 . 109.847 no
C1 . N1 . Mn1 . 161.3(3) yes
C4 . N4 . Mn1 . 169.0(3) yes
C11 . N11 . Cr1 . 109.40(18) yes
C16 . N12 . C12 . 118.6(3) yes
C16 . N12 . Cr1 . 126.4(2) yes
C12 . N12 . Cr1 . 114.95(19) yes
N1 . C1 . Cr1 . 178.0(3) yes
N2 . C2 . Cr1 . 178.8(5) yes
N3 . C3 . Cr1 . 173.6(3) yes
N4 . C4 . Cr1 1_655 172.0(3) yes
H112 . C11 . H111 . 108.755 no
H112 . C11 . C12 . 108.974 no
H111 . C11 . C12 . 110.029 no
H112 . C11 . N11 . 109.061 no
H111 . C11 . N11 . 109.916 no
C12 . C11 . N11 . 110.1(2) yes
C13 . C12 . N12 . 121.6(3) yes
C13 . C12 . C11 . 122.4(3) yes
N12 . C12 . C11 . 115.9(3) yes
H131 . C13 . C14 . 121.072 no
H131 . C13 . C12 . 120.166 no
C14 . C13 . C12 . 118.8(3) yes
H141 . C14 . C15 . 119.963 no
H141 . C14 . C13 . 120.355 no
C15 . C14 . C13 . 119.7(3) yes
H151 . C15 . C16 . 119.421 no
H151 . C15 . C14 . 121.395 no
C16 . C15 . C14 . 119.2(3) yes
H161 . C16 . N12 . 119.096 no
H161 . C16 . C15 . 118.743 no
N12 . C16 . C15 . 122.2(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . N4 . 2.217(3) yes
Mn1 . N1 . 2.184(3) yes
Mn1 . O1 . 2.198(3) yes
Mn1 . N1 2_755 2.184(3) yes
Mn1 . O1 2_755 2.198(3) yes
Mn1 . N4 2_755 2.217(3) yes
Cr1 . C3 . 2.082(3) yes
Cr1 . C2 . 2.045(4) yes
Cr1 . C1 . 2.050(3) yes
Cr1 . N12 . 2.068(2) yes
Cr1 . N11 . 2.071(3) yes
O1 . H12 . 1.198 no
O1 . H11 . 1.072 no
N1 . C1 . 1.140(5) yes
N2 . C2 . 1.145(5) yes
N3 . C3 . 1.138(4) yes
N4 . C4 . 1.139(4) yes
N11 . C11 . 1.478(4) yes
N12 . C16 . 1.349(4) yes
N12 . C12 . 1.343(4) yes
C11 . H112 . 1.013 no
C11 . H111 . 0.996 no
C11 . C12 . 1.492(4) yes
C12 . C13 . 1.389(5) yes
C13 . H131 . 1.010 no
C13 . C14 . 1.377(6) yes
C14 . H141 . 1.006 no
C14 . C15 . 1.366(6) yes
C15 . H151 . 1.014 no
C15 . C16 . 1.371(5) yes
C16 . H161 . 1.007 no
