#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020826.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_7020826
loop_
_publ_author_name
'Dey, Rajdip'
'Bhattacharya, Biswajit'
'Colacio, Enrique'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Fabrication of metal-organic hybrid architectures using bridging diphenyl
 phosphate: Syntheses, characterization, magnetic properties and the
 effect of weak interactions on their crystal packing.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2094
_journal_page_last               2106
_journal_paper_doi               10.1039/c2dt32057f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C50 H50 Co N4 O9 P2'
_chemical_formula_weight         971.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 109.075(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6529(6)
_cell_length_b                   18.4192(6)
_cell_length_c                   19.7519(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.9
_cell_volume                     4694.4(3)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38230
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.8271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0411P)²+2.9147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                4977
_reflns_number_total             5404
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt32057f.txt
_cod_data_source_block           complex5
_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_sg_symbol_H-M      C2/c
_cod_database_code               7020826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C -0.33992(11) 0.09459(7) 0.48659(7) 0.0381(3) Uani 1 1 d .
C2 C -0.43589(12) 0.07079(9) 0.44380(9) 0.0493(3) Uani 1 1 d .
H2 H -0.4656 0.0299 0.4566 0.059 Uiso 1 1 calc R
C3 C -0.48754(14) 0.10797(11) 0.38187(10) 0.0608(4) Uani 1 1 d .
H3 H -0.5525 0.0922 0.3531 0.073 Uiso 1 1 calc R
C4 C -0.44357(16) 0.16814(11) 0.36241(10) 0.0644(5) Uani 1 1 d .
H4 H -0.4785 0.1931 0.3205 0.077 Uiso 1 1 calc R
C5 C -0.34755(16) 0.19128(9) 0.40524(10) 0.0590(4) Uani 1 1 d .
H5 H -0.3174 0.2317 0.3918 0.071 Uiso 1 1 calc R
C6 C -0.29510(13) 0.15521(8) 0.46817(9) 0.0471(3) Uani 1 1 d .
H6 H -0.2308 0.1716 0.4975 0.057 Uiso 1 1 calc R
C7 C -0.21328(11) -0.07633(8) 0.63934(9) 0.0443(3) Uani 1 1 d .
C8 C -0.21416(15) -0.11228(10) 0.70035(11) 0.0629(5) Uani 1 1 d .
H8 H -0.1915 -0.0893 0.7447 0.075 Uiso 1 1 calc R
C9 C -0.2494(2) -0.18326(13) 0.69423(16) 0.0905(8) Uani 1 1 d .
H9 H -0.2511 -0.2081 0.7348 0.109 Uiso 1 1 calc R
C10 C -0.2818(2) -0.21720(12) 0.62904(18) 0.0955(9) Uani 1 1 d .
H10 H -0.3044 -0.2651 0.6255 0.115 Uiso 1 1 calc R
C11 C -0.28094(16) -0.18050(11) 0.56909(14) 0.0772(6) Uani 1 1 d .
H11 H -0.3037 -0.2036 0.5248 0.093 Uiso 1 1 calc R
C12 C -0.24641(13) -0.10922(9) 0.57359(10) 0.0556(4) Uani 1 1 d .
H12 H -0.2458 -0.0843 0.5328 0.067 Uiso 1 1 calc R
C14 C -0.01939(11) 0.16756(7) 0.49659(7) 0.0391(3) Uani 1 1 d .
H14 H -0.0244 0.1600 0.5419 0.047 Uiso 1 1 calc R
C15 C -0.02062(11) 0.23805(7) 0.47296(8) 0.0403(3) Uani 1 1 d .
H15 H -0.0262 0.2765 0.5020 0.048 Uiso 1 1 calc R
C16 C -0.01352(10) 0.25140(7) 0.40576(7) 0.0378(3) Uani 1 1 d .
C17 C -0.00712(13) 0.19127(8) 0.36536(8) 0.0454(3) Uani 1 1 d .
H17 H -0.0032 0.1974 0.3196 0.054 Uiso 1 1 calc R
C18 C -0.00658(12) 0.12259(8) 0.39270(7) 0.0406(3) Uani 1 1 d .
H18 H -0.0026 0.0832 0.3642 0.049 Uiso 1 1 calc R
C19 C -0.01514(12) 0.32796(8) 0.37825(8) 0.0458(3) Uani 1 1 d .
H19A H 0.0444 0.3352 0.3625 0.055 Uiso 1 1 calc R
H19B H -0.0097 0.3618 0.4169 0.055 Uiso 1 1 calc R
C20 C -0.11375(12) 0.34392(8) 0.31623(8) 0.0456(3) Uani 1 1 d .
H20A H -0.1152 0.3137 0.2757 0.055 Uiso 1 1 calc R
H20B H -0.1733 0.3313 0.3303 0.055 Uiso 1 1 calc R
C21 C -0.12212(11) 0.42274(7) 0.29351(7) 0.0396(3) Uani 1 1 d .
H21A H -0.1309 0.4522 0.3318 0.048 Uiso 1 1 calc R
H21B H -0.0577 0.4373 0.2867 0.048 Uiso 1 1 calc R
C22 C -0.21033(10) 0.43809(7) 0.22565(7) 0.0344(3) Uani 1 1 d .
C23 C -0.30804(11) 0.40972(8) 0.21358(7) 0.0402(3) Uani 1 1 d .
H23 H -0.3205 0.3792 0.2474 0.048 Uiso 1 1 calc R
C24 C -0.38741(11) 0.42653(8) 0.15154(7) 0.0386(3) Uani 1 1 d .
H24 H -0.4525 0.4068 0.1452 0.046 Uiso 1 1 calc R
C26 C -0.28154(13) 0.49689(10) 0.11255(9) 0.0549(4) Uani 1 1 d .
H26 H -0.2710 0.5274 0.0780 0.066 Uiso 1 1 calc R
C27 C -0.19847(12) 0.48312(10) 0.17312(9) 0.0543(4) Uani 1 1 d .
H27 H -0.1344 0.5042 0.1786 0.065 Uiso 1 1 calc R
N1 N -0.01147(8) 0.10940(6) 0.45820(6) 0.0327(2) Uani 1 1 d .
N2 N -0.37632(9) 0.46927(6) 0.10013(6) 0.0347(2) Uani 1 1 d .
O1 O -0.29402(8) 0.05487(6) 0.54836(6) 0.0436(2) Uani 1 1 d .
O2 O -0.11510(7) 0.02418(5) 0.54570(5) 0.0366(2) Uani 1 1 d .
O1W O 0.0000 0.19515(11) 0.7500 0.0822(7) Uani 1 2 d S
O3 O -0.13701(9) 0.12139(5) 0.63077(5) 0.0462(2) Uani 1 1 d .
O4 O -0.17553(9) -0.00597(5) 0.65093(5) 0.0438(2) Uani 1 1 d .
P1 P -0.17188(3) 0.052815(18) 0.592411(17) 0.03219(9) Uani 1 1 d .
Co1 Co 0.0000 0.0000 0.5000 0.02746(7) Uani 1 2 d S
H1W H -0.043(2) 0.1650(15) 0.7106(14) 0.112(9) 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'
P P 0.1023 0.0942 '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
C6 C1 C2 120.73(14) . .
C6 C1 O1 123.28(13) . .
C2 C1 O1 115.98(13) . .
C3 C2 C1 119.63(16) . .
C4 C3 C2 120.38(17) . .
C3 C4 C5 119.59(16) . .
C4 C5 C6 120.86(17) . .
C1 C6 C5 118.80(15) . .
C12 C7 C8 121.48(16) . .
C12 C7 O4 124.07(14) . .
C8 C7 O4 114.45(16) . .
C7 C8 C9 118.6(2) . .
C10 C9 C8 120.7(2) . .
C11 C10 C9 119.8(2) . .
C10 C11 C12 120.7(2) . .
C7 C12 C11 118.65(19) . .
N1 C14 C15 123.86(12) . .
C14 C15 C16 119.69(13) . .
C15 C16 C17 116.62(12) . .
C15 C16 C19 120.93(13) . .
C17 C16 C19 122.43(13) . .
C18 C17 C16 120.20(13) . .
N1 C18 C17 123.43(13) . .
C16 C19 C20 112.02(12) . .
C21 C20 C19 112.64(12) . .
C22 C21 C20 113.88(12) . .
C27 C22 C23 116.29(12) . .
C27 C22 C21 121.73(12) . .
C23 C22 C21 121.96(12) . .
C22 C23 C24 120.20(12) . .
N2 C24 C23 123.90(13) . .
N2 C26 C27 124.23(14) . .
C26 C27 C22 119.92(14) . .
C14 N1 C18 116.17(11) . .
C14 N1 Co1 122.62(9) . .
C18 N1 Co1 121.15(9) . .
C24 N2 C26 115.45(11) . .
C24 N2 Co1 126.06(9) . 4_455
C26 N2 Co1 118.47(9) . 4_455
C1 O1 P1 125.40(9) . .
P1 O2 Co1 163.72(6) . .
C7 O4 P1 127.78(10) . .
O3 P1 O2 118.65(6) . .
O3 P1 O4 106.92(6) . .
O2 P1 O4 110.84(6) . .
O3 P1 O1 111.24(6) . .
O2 P1 O1 109.39(6) . .
O4 P1 O1 97.77(6) . .
O2 Co1 O2 180.00(4) . 5_556
O2 Co1 N1 90.26(4) . 5_556
O2 Co1 N1 89.74(4) 5_556 5_556
O2 Co1 N1 89.74(4) . .
O2 Co1 N1 90.26(4) 5_556 .
N1 Co1 N1 180.00(5) 5_556 .
O2 Co1 N2 91.21(4) . 8_556
O2 Co1 N2 88.79(4) 5_556 8_556
N1 Co1 N2 87.61(4) 5_556 8_556
N1 Co1 N2 92.39(4) . 8_556
O2 Co1 N2 88.79(4) . 4_445
O2 Co1 N2 91.21(4) 5_556 4_445
N1 Co1 N2 92.39(4) 5_556 4_445
N1 Co1 N2 87.61(4) . 4_445
N2 Co1 N2 180.0 8_556 4_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.378(2) .
C1 C2 1.378(2) .
C1 O1 1.3845(17) .
C2 C3 1.378(2) .
C3 C4 1.374(3) .
C4 C5 1.375(3) .
C5 C6 1.385(2) .
C7 C12 1.369(2) .
C7 C8 1.379(2) .
C7 O4 1.3858(18) .
C8 C9 1.385(3) .
C9 C10 1.368(4) .
C10 C11 1.367(4) .
C11 C12 1.388(2) .
C14 N1 1.3372(17) .
C14 C15 1.3779(19) .
C15 C16 1.384(2) .
C16 C17 1.385(2) .
C16 C19 1.5088(18) .
C17 C18 1.374(2) .
C18 N1 1.3395(17) .
C19 C20 1.5238(19) .
C20 C21 1.5127(18) .
C21 C22 1.5073(17) .
C22 C27 1.3785(19) .
C22 C23 1.3790(19) .
C23 C24 1.3798(18) .
C24 N2 1.3320(16) .
C26 N2 1.3365(19) .
C26 C27 1.377(2) .
N1 Co1 2.1637(10) .
N2 Co1 2.2138(10) 4_455
O1 P1 1.6097(10) .
O2 P1 1.4825(9) .
O2 Co1 2.1000(9) .
O3 P1 1.4699(10) .
O4 P1 1.5964(10) .
Co1 O2 2.1000(9) 5_556
Co1 N1 2.1637(10) 5_556
Co1 N2 2.2138(10) 8_556
Co1 N2 2.2138(10) 4_445
