#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506762.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_4506762
loop_
_publ_author_name
'Manna, Paulami'
'Tripuramallu, Bharat Kumar'
'Das, Samar K.'
_publ_section_title
;
 Synthesis, Structural Characterization, and Magnetic Properties of a New
 Series of Coordination Polymers: Importance of Steric Hindrance at the
 Coordination Sphere
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4607
_journal_paper_doi               10.1021/cg300800h
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C32 H28 Co N4 O6'
_chemical_formula_sum            'C32 H28 Co N4 O6'
_chemical_formula_weight         623.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.962(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.426(4)
_cell_length_b                   9.771(3)
_cell_length_c                   25.202(8)
_cell_measurement_temperature    273(2)
_cell_volume                     3055.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30887
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0636
_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)+(0.0727P)²+1.0764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                4599
_reflns_number_total             6050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300800h_si_002.cif
_cod_data_source_block           compound-4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3056.0(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4506762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Co1 Co 0.76763(3) 0.92338(5) 0.625871(16) 0.04083(17) Uani 1 1 d .
O5 O 1.27583(19) 0.6153(3) 0.80433(9) 0.0597(7) Uani 1 1 d .
O2 O 0.89658(19) 0.9268(2) 0.67910(9) 0.0466(6) Uani 1 1 d .
O3 O 0.8684(2) 0.9528(3) 0.55287(9) 0.0578(7) Uani 1 1 d .
O4 O 0.7063(2) 0.8772(4) 0.55140(10) 0.0849(10) Uani 1 1 d .
N1 N 0.6384(2) 0.8382(3) 0.66409(10) 0.0465(7) Uani 1 1 d .
C32 C 1.3684(3) 0.5750(3) 0.88552(13) 0.0428(8) Uani 1 1 d .
H32 H 1.4288 0.5539 0.8668 0.051 Uiso 1 1 calc R
C30 C 1.2741(3) 0.6136(4) 0.85888(13) 0.0449(8) Uani 1 1 d .
C21 C 0.8730(3) 0.9322(3) 0.44024(12) 0.0412(8) Uani 1 1 d .
H21 H 0.9368 0.9585 0.4583 0.049 Uiso 1 1 calc R
C20 C 0.7850(3) 0.9010(3) 0.46818(13) 0.0441(8) Uani 1 1 d .
C19 C 0.7876(3) 0.9111(4) 0.52735(14) 0.0502(9) Uani 1 1 d .
C31 C 1.1847(3) 0.6461(4) 0.88629(14) 0.0601(11) Uani 1 1 d .
H31 H 1.1208 0.6718 0.8681 0.072 Uiso 1 1 calc R
C24 C 1.0126(3) 0.7501(3) 0.71104(11) 0.0363(7) Uani 1 1 d .
C23 C 0.9191(3) 0.8015(3) 0.67761(12) 0.0402(7) Uani 1 1 d .
N3 N 0.7315(2) 1.1305(3) 0.63390(10) 0.0427(6) Uani 1 1 d .
C29 C 1.0261(3) 0.6133(3) 0.72142(14) 0.0485(9) Uani 1 1 d .
H29 H 0.9777 0.5503 0.7062 0.058 Uiso 1 1 calc R
C25 C 1.0863(3) 0.8420(3) 0.73343(12) 0.0433(8) Uani 1 1 d .
H25 H 1.0777 0.9351 0.7268 0.052 Uiso 1 1 calc R
C28 C 1.1114(3) 0.5684(4) 0.75452(15) 0.0530(9) Uani 1 1 d .
H28 H 1.1189 0.4759 0.7626 0.064 Uiso 1 1 calc R
N2 N 0.3683(3) 0.7353(5) 0.62138(16) 0.0942(16) Uani 1 1 d .
C13 C 0.8031(3) 1.3575(4) 0.62922(13) 0.0486(9) Uani 1 1 d .
C4 C 0.4579(3) 0.7494(4) 0.65421(14) 0.0575(10) Uani 1 1 d .
C10 C 0.6499(3) 1.1777(4) 0.66061(15) 0.0630(11) Uani 1 1 d .
H10 H 0.5984 1.1167 0.6720 0.076 Uiso 1 1 calc R
C26 C 1.1726(3) 0.7975(4) 0.76552(12) 0.0481(8) Uani 1 1 d .
H26 H 1.2220 0.8599 0.7803 0.058 Uiso 1 1 calc R
C3 C 0.4672(3) 0.7004(4) 0.70563(14) 0.0551(9) Uani 1 1 d .
H3 H 0.4104 0.6539 0.7201 0.066 Uiso 1 1 calc R
C14 C 0.8057(3) 1.2179(3) 0.61830(12) 0.0438(8) Uani 1 1 d .
H14 H 0.8620 1.1841 0.5992 0.053 Uiso 1 1 calc R
C12 C 0.7157(4) 1.4038(4) 0.65616(16) 0.0672(12) Uani 1 1 d .
H12 H 0.7091 1.4966 0.6636 0.081 Uiso 1 1 calc R
C5 C 0.5463(3) 0.8180(4) 0.63593(15) 0.0590(10) Uani 1 1 d .
H5 H 0.5408 0.8524 0.6015 0.071 Uiso 1 1 calc R
O1 O 0.8638(2) 0.7228(2) 0.64850(9) 0.0542(6) Uani 1 1 d .
N4 N 0.8836(3) 1.4431(4) 0.61502(15) 0.0644(10) Uani 1 1 d .
C16 C 0.8952(3) 1.3987(4) 0.51937(15) 0.0497(9) Uani 1 1 d .
C27 C 1.1845(3) 0.6615(4) 0.77530(12) 0.0443(8) Uani 1 1 d .
C15 C 0.9530(3) 1.4105(4) 0.57293(15) 0.0585(10) Uani 1 1 d .
H15A H 0.9892 1.3245 0.5812 0.070 Uiso 1 1 calc R
H15B H 1.0078 1.4808 0.5714 0.070 Uiso 1 1 calc R
C22 C 0.6908(3) 0.8598(5) 0.44096(14) 0.0614(11) Uani 1 1 d .
H22 H 0.6312 0.8360 0.4598 0.074 Uiso 1 1 calc R
C7 C 0.2146(3) 0.6239(5) 0.58010(16) 0.0593(10) Uani 1 1 d .
C17 C 0.8169(3) 1.4908(5) 0.50346(16) 0.0701(12) Uani 1 1 d .
H17 H 0.8000 1.5618 0.5261 0.084 Uiso 1 1 calc R
C2 C 0.5609(3) 0.7214(4) 0.73469(14) 0.0650(11) Uani 1 1 d .
H2 H 0.5680 0.6887 0.7693 0.078 Uiso 1 1 calc R
C1 C 0.6456(3) 0.7906(4) 0.71361(13) 0.0583(10) Uani 1 1 d .
H1 H 0.7087 0.8042 0.7344 0.070 Uiso 1 1 calc R
C8 C 0.2373(4) 0.5198(5) 0.54551(18) 0.0778(13) Uani 1 1 d .
H8 H 0.2900 0.4558 0.5553 0.093 Uiso 1 1 calc R
C6 C 0.2808(3) 0.6422(5) 0.63070(16) 0.0776(14) Uani 1 1 d .
H6A H 0.2365 0.6789 0.6579 0.093 Uiso 1 1 calc R
H6B H 0.3093 0.5546 0.6429 0.093 Uiso 1 1 calc R
C11 C 0.6397(4) 1.3147(5) 0.67181(18) 0.0785(14) Uani 1 1 d .
H11 H 0.5813 1.3461 0.6900 0.094 Uiso 1 1 calc R
C9 C 0.1339(4) 0.7124(4) 0.56489(16) 0.0643(11) Uani 1 1 d .
H9 H 0.1149 0.7813 0.5880 0.077 Uiso 1 1 calc R
C18 C 0.9199(3) 1.2983(4) 0.48412(16) 0.0592(10) Uani 1 1 d .
H18 H 0.9741 1.2360 0.4935 0.071 Uiso 1 1 calc R
O6 O 0.4107(7) 0.8375(11) 0.5016(3) 0.285(5) Uani 1 1 d .
H4N H 0.872(3) 1.519(4) 0.6219(16) 0.060(13) Uiso 1 1 d .
H2N H 0.364(3) 0.774(4) 0.5921(16) 0.063(12) 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'
Co Co 0.3494 0.9721 '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
O2 Co1 O4 148.63(12) . .
O2 Co1 N3 94.94(10) . .
O4 Co1 N3 103.43(13) . .
O2 Co1 N1 107.49(10) . .
O4 Co1 N1 94.39(11) . .
N3 Co1 N1 99.63(11) . .
O2 Co1 O3 94.73(10) . .
O4 Co1 O3 58.93(10) . .
N3 Co1 O3 94.89(10) . .
N1 Co1 O3 152.11(10) . .
O2 Co1 O1 58.73(8) . .
O4 Co1 O1 101.53(13) . .
N3 Co1 O1 153.52(9) . .
N1 Co1 O1 87.10(11) . .
O3 Co1 O1 90.42(9) . .
C30 O5 C27 118.3(2) . .
C23 O2 Co1 97.63(19) . .
C19 O3 Co1 85.0(2) . .
C19 O4 Co1 96.6(2) . .
C5 N1 C1 117.6(3) . .
C5 N1 Co1 118.3(2) . .
C1 N1 Co1 123.8(2) . .
C30 C32 C21 119.5(3) . 4_676
C30 C32 H32 120.2 . .
C21 C32 H32 120.2 4_676 .
C32 C30 C31 120.6(3) . .
C32 C30 O5 115.8(3) . .
C31 C30 O5 123.6(3) . .
C20 C21 C32 120.8(3) . 4_575
C20 C21 H21 119.6 . .
C32 C21 H21 119.6 4_575 .
C21 C20 C22 119.2(3) . .
C21 C20 C19 121.6(3) . .
C22 C20 C19 119.2(3) . .
O3 C19 O4 119.5(3) . .
O3 C19 C20 121.2(3) . .
O4 C19 C20 119.3(3) . .
C30 C31 C22 119.2(3) . 4_676
C30 C31 H31 120.4 . .
C22 C31 H31 120.4 4_676 .
C29 C24 C25 118.9(3) . .
C29 C24 C23 121.5(3) . .
C25 C24 C23 119.6(3) . .
O1 C23 O2 120.2(3) . .
O1 C23 C24 121.1(3) . .
O2 C23 C24 118.7(3) . .
C10 N3 C14 119.0(3) . .
C10 N3 Co1 124.1(3) . .
C14 N3 Co1 116.0(2) . .
C24 C29 C28 120.4(3) . .
C24 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C26 C25 C24 120.8(3) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C27 C28 C29 119.4(3) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C4 N2 C6 124.3(4) . .
C4 N2 H2N 121(3) . .
C6 N2 H2N 115(3) . .
N4 C13 C12 122.1(4) . .
N4 C13 C14 121.6(4) . .
C12 C13 C14 116.3(4) . .
N2 C4 C3 124.2(3) . .
N2 C4 C5 119.0(3) . .
C3 C4 C5 116.8(3) . .
N3 C10 C11 121.5(4) . .
N3 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C27 C26 C25 119.3(3) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C2 C3 C4 118.8(3) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
N3 C14 C13 123.2(3) . .
N3 C14 H14 118.4 . .
C13 C14 H14 118.4 . .
C11 C12 C13 120.5(4) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
N1 C5 C4 124.7(3) . .
N1 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
C23 O1 Co1 83.48(19) . .
C13 N4 C15 122.2(3) . .
C13 N4 H4N 113(3) . .
C15 N4 H4N 120(3) . .
C18 C16 C17 117.4(4) . .
C18 C16 C15 121.7(4) . .
C17 C16 C15 120.8(4) . .
C26 C27 C28 121.1(3) . .
C26 C27 O5 119.4(3) . .
C28 C27 O5 119.4(3) . .
N4 C15 C16 113.8(3) . .
N4 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
N4 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C31 C22 C20 120.6(3) 4_575 .
C31 C22 H22 119.7 4_575 .
C20 C22 H22 119.7 . .
C9 C7 C8 117.5(4) . .
C9 C7 C6 121.9(4) . .
C8 C7 C6 120.5(4) . .
C16 C17 C8 121.3(4) . 3_676
C16 C17 H17 119.4 . .
C8 C17 H17 119.4 3_676 .
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
N1 C1 C2 121.1(3) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C7 C8 C17 121.0(4) . 3_676
C7 C8 H8 119.5 . .
C17 C8 H8 119.5 3_676 .
N2 C6 C7 108.8(3) . .
N2 C6 H6A 109.9 . .
C7 C6 H6A 109.9 . .
N2 C6 H6B 109.9 . .
C7 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
C12 C11 C10 119.5(4) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C7 C9 C18 121.3(4) . 3_676
C7 C9 H9 119.4 . .
C18 C9 H9 119.4 3_676 .
C16 C18 C9 121.5(4) . 3_676
C16 C18 H18 119.3 . .
C9 C18 H18 119.3 3_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.036(2) .
Co1 O4 2.040(3) .
Co1 N3 2.085(3) .
Co1 N1 2.088(3) .
Co1 O3 2.297(3) .
Co1 O1 2.350(2) .
O5 C30 1.376(4) .
O5 C27 1.394(4) .
O2 C23 1.257(4) .
O3 C19 1.233(4) .
O4 C19 1.250(4) .
N1 C5 1.330(4) .
N1 C1 1.331(4) .
C32 C30 1.373(4) .
C32 C21 1.379(4) 4_676
C32 H32 0.9300 .
C30 C31 1.376(5) .
C21 C20 1.365(5) .
C21 C32 1.379(4) 4_575
C21 H21 0.9300 .
C20 C22 1.385(5) .
C20 C19 1.493(5) .
C31 C22 1.377(5) 4_676
C31 H31 0.9300 .
C24 C29 1.370(4) .
C24 C25 1.383(4) .
C24 C23 1.487(4) .
C23 O1 1.244(4) .
N3 C10 1.329(4) .
N3 C14 1.331(4) .
C29 C28 1.386(5) .
C29 H29 0.9300 .
C25 C26 1.379(4) .
C25 H25 0.9300 .
C28 C27 1.371(5) .
C28 H28 0.9300 .
N2 C4 1.359(5) .
N2 C6 1.447(5) .
N2 H2N 0.83(4) .
C13 N4 1.365(5) .
C13 C12 1.386(5) .
C13 C14 1.392(5) .
C4 C3 1.381(5) .
C4 C5 1.386(5) .
C10 C11 1.375(6) .
C10 H10 0.9300 .
C26 C27 1.358(5) .
C26 H26 0.9300 .
C3 C2 1.358(5) .
C3 H3 0.9300 .
C14 H14 0.9300 .
C12 C11 1.358(6) .
C12 H12 0.9300 .
C5 H5 0.9300 .
N4 C15 1.437(5) .
N4 H4N 0.78(4) .
C16 C18 1.369(5) .
C16 C17 1.370(5) .
C16 C15 1.500(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C22 C31 1.377(5) 4_575
C22 H22 0.9300 .
C7 C9 1.364(6) .
C7 C8 1.378(6) .
C7 C6 1.492(5) .
C17 C8 1.379(6) 3_676
C17 H17 0.9300 .
C2 C1 1.380(5) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C8 C17 1.379(6) 3_676
C8 H8 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C11 H11 0.9300 .
C9 C18 1.378(5) 3_676
C9 H9 0.9300 .
C18 C9 1.378(5) 3_676
C18 H18 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 106.0 -0.7
2 0.600 0.136 0.166 14.9 -0.4
3 0.100 0.364 0.666 14.9 -0.4
4 0.500 0.500 0.500 105.9 -0.4
5 0.900 0.636 0.334 14.9 -0.4
6 0.400 0.864 0.834 14.9 -0.4
