#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:22:41 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041193.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_7041193
loop_
_publ_author_name
'Wang, Zhao-Xi'
'Wu, Lin-Fei'
'Zhang, Xuan'
'Xing, Feifei'
'Li, Ming-Xing'
_publ_section_title
;
 Structural diversity and magnetic properties of six cobalt coordination
 polymers based on 2,2'-phosphinico-dibenzoate ligand.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19500
_journal_page_last               19510
_journal_paper_doi               10.1039/c6dt04010a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C42 H38 Co3 N4 O16 P2'
_chemical_formula_sum            'C42 H38 Co3 N4 O16 P2'
_chemical_formula_weight         1093.49
_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_method           SHELXL-97
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                88.537(4)
_cell_angle_beta                 87.703(4)
_cell_angle_gamma                87.082(4)
_cell_formula_units_Z            1
_cell_length_a                   8.487(2)
_cell_length_b                   10.895(3)
_cell_length_c                   11.600(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1070.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11640
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0239
_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)+(0.0648P)²+0.7344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                3798
_reflns_number_total             3953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04010a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041190--7041195.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7041193
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0507(3) 0.5594(2) 0.74250(19) 0.0243(5) Uani 1 1 d .
C2 C -0.0532(3) 0.4773(2) 0.81567(18) 0.0229(4) Uani 1 1 d .
C3 C -0.1405(3) 0.5313(2) 0.9071(2) 0.0344(6) Uani 1 1 d .
H3 H -0.1375 0.6156 0.9170 0.041 Uiso 1 1 calc R
C4 C -0.2314(3) 0.4625(3) 0.9832(2) 0.0382(6) Uani 1 1 d .
H4 H -0.2908 0.5005 1.0425 0.046 Uiso 1 1 calc R
C5 C -0.2335(3) 0.3367(3) 0.9707(2) 0.0342(5) Uani 1 1 d .
H5 H -0.2902 0.2890 1.0237 0.041 Uiso 1 1 calc R
C6 C -0.1504(3) 0.2821(2) 0.87853(19) 0.0259(5) Uani 1 1 d .
H6 H -0.1534 0.1976 0.8703 0.031 Uiso 1 1 calc R
C7 C -0.0623(2) 0.35025(19) 0.79751(17) 0.0195(4) Uani 1 1 d .
C8 C 0.2268(2) 0.24571(18) 0.67220(18) 0.0184(4) Uani 1 1 d .
C9 C 0.3055(3) 0.2884(2) 0.7645(2) 0.0273(5) Uani 1 1 d .
H9 H 0.2477 0.3255 0.8251 0.033 Uiso 1 1 calc R
C10 C 0.4685(3) 0.2770(3) 0.7681(2) 0.0394(6) Uani 1 1 d .
H10 H 0.5190 0.3055 0.8311 0.047 Uiso 1 1 calc R
C11 C 0.5557(3) 0.2234(3) 0.6783(3) 0.0416(6) Uani 1 1 d .
H11 H 0.6652 0.2162 0.6805 0.050 Uiso 1 1 calc R
C12 C 0.4803(3) 0.1804(3) 0.5850(2) 0.0322(5) Uani 1 1 d .
H12 H 0.5400 0.1455 0.5242 0.039 Uiso 1 1 calc R
C13 C 0.3161(2) 0.18862(19) 0.58080(18) 0.0203(4) Uani 1 1 d .
C14 C 0.2475(2) 0.13443(19) 0.47695(18) 0.0192(4) Uani 1 1 d .
C15 C 0.1773(3) 0.0115(2) 0.88742(19) 0.0255(5) Uani 1 1 d .
H15 H 0.0708 0.0315 0.9032 0.031 Uiso 1 1 calc R
C16 C 0.2804(3) 0.0220(2) 0.97520(19) 0.0264(5) Uani 1 1 d .
H16 H 0.2431 0.0480 1.0475 0.032 Uiso 1 1 calc R
C17 C 0.4413(2) -0.0068(2) 0.95476(18) 0.0220(4) Uani 1 1 d .
C18 C 0.4847(3) -0.0477(3) 0.8451(2) 0.0341(6) Uani 1 1 d .
H18 H 0.5899 -0.0699 0.8271 0.041 Uiso 1 1 calc R
C19 C 0.3736(3) -0.0559(2) 0.7625(2) 0.0302(5) Uani 1 1 d .
H19 H 0.4072 -0.0842 0.6902 0.036 Uiso 1 1 calc R
C20 C -0.5118(4) 0.5959(4) 0.6620(4) 0.0755(13) Uani 1 1 d .
H20A H -0.5553 0.6703 0.6270 0.113 Uiso 1 1 calc R
H20B H -0.5091 0.6053 0.7439 0.113 Uiso 1 1 calc R
H20C H -0.5762 0.5290 0.6459 0.113 Uiso 1 1 calc R
C21 C -0.3516(3) 0.5703(2) 0.6149(2) 0.0376(6) Uani 1 1 d .
Co2 Co 0.0000 0.5000 0.5000 0.01875(12) Uani 1 2 d S
Co1 Co 0.04397(3) -0.02753(2) 0.64375(2) 0.01650(11) Uani 1 1 d .
N1 N 0.2205(2) -0.02555(16) 0.78069(15) 0.0207(4) Uani 1 1 d .
N2 N -0.2284(2) 0.55208(19) 0.57765(19) 0.0313(4) Uani 1 1 d .
O6 O 0.0758(2) 0.66386(15) 0.77966(16) 0.0377(4) Uani 1 1 d .
O5 O 0.11299(19) 0.51928(14) 0.64998(13) 0.0247(3) Uani 1 1 d .
O4 O -0.03912(17) 0.32269(13) 0.56053(12) 0.0195(3) Uani 1 1 d .
O3 O -0.05030(16) 0.13607(13) 0.69431(13) 0.0201(3) Uani 1 1 d .
O1 O 0.3107(2) 0.15655(17) 0.38166(14) 0.0317(4) Uani 1 1 d .
O2 O 0.13022(17) 0.06434(13) 0.49236(13) 0.0207(3) Uani 1 1 d .
O7 O 0.16622(18) -0.18835(13) 0.59754(13) 0.0226(3) Uani 1 1 d .
H7B H 0.1308 -0.2124 0.5349 0.027 Uiso 1 1 d R
H7A H 0.1483 -0.2431 0.6493 0.027 Uiso 1 1 d R
O8 O -0.09921(19) -0.11946(15) 0.77067(13) 0.0265(3) Uani 1 1 d .
H8B H -0.0502 -0.1867 0.7890 0.032 Uiso 1 1 d R
H8A H -0.1827 -0.1380 0.7384 0.032 Uiso 1 1 d R
P1 P 0.01347(6) 0.26209(4) 0.67235(4) 0.01533(14) Uani 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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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
O5 C1 O6 122.8(2) . .
O5 C1 C2 119.02(19) . .
O6 C1 C2 118.1(2) . .
C3 C2 C7 119.5(2) . .
C3 C2 C1 117.1(2) . .
C7 C2 C1 123.4(2) . .
C4 C3 C2 121.5(2) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 119.6(2) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 119.5(2) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C7 122.1(2) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C6 C7 C2 117.7(2) . .
C6 C7 P1 114.04(16) . .
C2 C7 P1 128.07(17) . .
C9 C8 C13 118.80(19) . .
C9 C8 P1 119.45(17) . .
C13 C8 P1 121.74(15) . .
C10 C9 C8 121.3(2) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C11 C10 C9 120.0(2) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.0(2) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 121.0(2) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 118.9(2) . .
C12 C13 C14 116.09(19) . .
C8 C13 C14 124.96(18) . .
O1 C14 O2 123.5(2) . .
O1 C14 C13 117.70(18) . .
O2 C14 C13 118.71(18) . .
N1 C15 C16 124.3(2) . .
N1 C15 H15 117.9 . .
C16 C15 H15 117.9 . .
C15 C16 C17 119.5(2) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 115.87(19) . .
C18 C17 C17 122.3(2) . 2_657
C16 C17 C17 121.8(2) . 2_657
C19 C18 C17 120.8(2) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
N1 C19 C18 123.6(2) . .
N1 C19 H19 118.2 . .
C18 C19 H19 118.2 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 C20 179.0(3) . .
O5 Co2 O5 180.0 2_566 .
O5 Co2 O4 85.65(6) 2_566 2_566
O5 Co2 O4 94.35(6) . 2_566
O5 Co2 O4 94.35(6) 2_566 .
O5 Co2 O4 85.65(6) . .
O4 Co2 O4 180.0 2_566 .
O5 Co2 N2 93.07(7) 2_566 2_566
O5 Co2 N2 86.93(7) . 2_566
O4 Co2 N2 86.68(7) 2_566 2_566
O4 Co2 N2 93.32(7) . 2_566
O5 Co2 N2 86.93(7) 2_566 .
O5 Co2 N2 93.07(7) . .
O4 Co2 N2 93.32(7) 2_566 .
O4 Co2 N2 86.68(7) . .
N2 Co2 N2 180.0 2_566 .
O3 Co1 O7 173.17(6) . .
O3 Co1 O2 87.27(6) . .
O7 Co1 O2 91.17(6) . .
O3 Co1 O8 90.57(6) . .
O7 Co1 O8 92.66(6) . .
O2 Co1 O8 164.60(6) . .
O3 Co1 N1 90.47(6) . .
O7 Co1 N1 83.81(6) . .
O2 Co1 N1 109.95(7) . .
O8 Co1 N1 85.29(7) . .
O3 Co1 O2 98.07(6) . 2_556
O7 Co1 O2 87.94(6) . 2_556
O2 Co1 O2 75.10(6) . 2_556
O8 Co1 O2 90.13(6) . 2_556
N1 Co1 O2 170.36(6) . 2_556
C19 N1 C15 115.92(18) . .
C19 N1 Co1 123.43(15) . .
C15 N1 Co1 120.60(14) . .
C21 N2 Co2 174.2(2) . .
C1 O5 Co2 125.74(14) . .
P1 O4 Co2 127.77(8) . .
P1 O3 Co1 128.42(9) . .
C14 O2 Co1 130.36(14) . .
C14 O2 Co1 124.56(13) . 2_556
Co1 O2 Co1 104.90(6) . 2_556
Co1 O7 H7B 108.7 . .
Co1 O7 H7A 108.5 . .
H7B O7 H7A 107.6 . .
Co1 O8 H8B 107.5 . .
Co1 O8 H8A 107.3 . .
H8B O8 H8A 107.0 . .
O3 P1 O4 113.39(8) . .
O3 P1 C8 107.85(9) . .
O4 P1 C8 110.22(9) . .
O3 P1 C7 103.84(9) . .
O4 P1 C7 111.19(9) . .
C8 P1 C7 110.13(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.256(3) .
C1 O6 1.259(3) .
C1 C2 1.509(3) .
C2 C3 1.395(3) .
C2 C7 1.412(3) .
C3 C4 1.381(4) .
C3 H3 0.9300 .
C4 C5 1.383(4) .
C4 H4 0.9300 .
C5 C6 1.387(3) .
C5 H5 0.9300 .
C6 C7 1.400(3) .
C6 H6 0.9300 .
C7 P1 1.838(2) .
C8 C9 1.387(3) .
C8 C13 1.417(3) .
C8 P1 1.810(2) .
C9 C10 1.385(3) .
C9 H9 0.9300 .
C10 C11 1.378(4) .
C10 H10 0.9300 .
C11 C12 1.382(4) .
C11 H11 0.9300 .
C12 C13 1.395(3) .
C12 H12 0.9300 .
C13 C14 1.505(3) .
C14 O1 1.233(3) .
C14 O2 1.289(3) .
C15 N1 1.343(3) .
C15 C16 1.380(3) .
C15 H15 0.9300 .
C16 C17 1.398(3) .
C16 H16 0.9300 .
C17 C18 1.388(3) .
C17 C17 1.490(4) 2_657
C18 C19 1.378(3) .
C18 H18 0.9300 .
C19 N1 1.334(3) .
C19 H19 0.9300 .
C20 C21 1.461(4) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N2 1.125(3) .
Co2 O5 2.0404(15) 2_566
Co2 O5 2.0404(15) .
Co2 O4 2.0767(15) 2_566
Co2 O4 2.0767(15) .
Co2 N2 2.160(2) 2_566
Co2 N2 2.160(2) .
Co1 O3 2.0079(15) .
Co1 O7 2.0621(15) .
Co1 O2 2.1222(16) .
Co1 O8 2.1337(16) .
Co1 N1 2.2281(18) .
Co1 O2 2.2625(15) 2_556
O4 P1 1.5133(15) .
O3 P1 1.5131(15) .
O2 Co1 2.2625(15) 2_556
O7 H7B 0.8499 .
O7 H7A 0.8500 .
O8 H8B 0.8500 .
O8 H8A 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O4 0.85 1.87 2.669(2) 155.5 2_556
O8 H8A O1 0.85 1.82 2.622(2) 156.0 2_556
O7 H7A O6 0.85 1.90 2.733(2) 166.5 1_545
O8 H8B O6 0.85 1.90 2.726(3) 162.0 1_545
O7 H7A O5 0.85 2.62 3.278(2) 135.0 1_545
