#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:22:41 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041194.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_7041194
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         'C48 H32 Co3 N4 O12 P2'
_chemical_formula_sum            'C48 H32 Co3 N4 O12 P2'
_chemical_formula_weight         1095.51
_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
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.7260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.097(4)
_cell_length_b                   11.4061(14)
_cell_length_c                   14.5739(18)
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.27
_cell_volume                     4241.6(9)
_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      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22029
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3435
_reflns_number_total             4166
_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 'Monoclinic' changed to 'monoclinic'
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     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c   '
_cod_database_code               7041194
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 0.15581(9) 0.1129(2) 0.31385(18) 0.0128(5) Uani 1 1 d .
C2 C 0.19074(9) 0.09561(19) 0.42984(18) 0.0128(5) Uani 1 1 d .
C3 C 0.24390(9) 0.0837(2) 0.46267(19) 0.0171(5) Uani 1 1 d .
H3 H 0.2556 0.0867 0.4135 0.021 Uiso 1 1 calc R
C4 C 0.27972(10) 0.0677(2) 0.56684(19) 0.0197(6) Uani 1 1 d .
H4 H 0.3153 0.0632 0.5880 0.024 Uiso 1 1 calc R
C5 C 0.26207(10) 0.0584(2) 0.63970(19) 0.0187(6) Uani 1 1 d .
H5 H 0.2859 0.0464 0.7099 0.022 Uiso 1 1 calc R
C6 C 0.20955(9) 0.0669(2) 0.60863(18) 0.0155(5) Uani 1 1 d .
H6 H 0.1982 0.0593 0.6581 0.019 Uiso 1 1 calc R
C7 C 0.17269(9) 0.08682(19) 0.50362(17) 0.0108(5) Uani 1 1 d .
C8 C 0.09322(9) 0.23934(19) 0.50551(17) 0.0112(5) Uani 1 1 d .
C9 C 0.13473(9) 0.3189(2) 0.54487(18) 0.0152(5) Uani 1 1 d .
H9 H 0.1668 0.2958 0.5516 0.018 Uiso 1 1 calc R
C10 C 0.12940(10) 0.4317(2) 0.57431(18) 0.0183(6) Uani 1 1 d .
H10 H 0.1572 0.4842 0.5972 0.022 Uiso 1 1 calc R
C11 C 0.08293(9) 0.4656(2) 0.56961(18) 0.0173(5) Uani 1 1 d .
H11 H 0.0793 0.5402 0.5912 0.021 Uiso 1 1 calc R
C12 C 0.04133(9) 0.38650(19) 0.53200(18) 0.0143(5) Uani 1 1 d .
H12 H 0.0102 0.4088 0.5303 0.017 Uiso 1 1 calc R
C13 C 0.04496(9) 0.27516(19) 0.49692(17) 0.0108(5) Uani 1 1 d .
C14 C -0.00530(9) 0.20449(19) 0.44676(17) 0.0107(5) Uani 1 1 d .
C15 C 0.20418(10) -0.2343(2) 0.6503(2) 0.0235(6) Uani 1 1 d .
H15 H 0.2135 -0.2415 0.7207 0.028 Uiso 1 1 calc R
C16 C 0.24202(10) -0.2539(2) 0.6212(2) 0.0276(7) Uani 1 1 d .
H16 H 0.2759 -0.2740 0.6714 0.033 Uiso 1 1 calc R
C17 C 0.22975(9) -0.2436(2) 0.51697(19) 0.0153(5) Uani 1 1 d .
C18 C 0.17797(10) -0.2193(2) 0.4467(2) 0.0245(6) Uani 1 1 d .
H18 H 0.1672 -0.2146 0.3755 0.029 Uiso 1 1 calc R
C19 C 0.14233(10) -0.2019(2) 0.48236(19) 0.0228(6) Uani 1 1 d .
H19 H 0.1076 -0.1867 0.4335 0.027 Uiso 1 1 calc R
C20 C -0.04349(9) 0.3602(2) 0.22835(17) 0.0119(5) Uani 1 1 d .
H20 H -0.0739 0.3193 0.2137 0.014 Uiso 1 1 calc R
C21 C -0.04507(9) 0.4815(2) 0.22684(17) 0.0131(5) Uani 1 1 d .
H21 H -0.0762 0.5202 0.2104 0.016 Uiso 1 1 calc R
C22 C 0.0000 0.5456(3) 0.2500 0.0107(7) Uani 1 2 d S
C23 C 0.0000 0.6755(3) 0.2500 0.0098(7) Uani 1 2 d S
C24 C 0.03527(9) 0.73973(19) 0.23125(17) 0.0128(5) Uani 1 1 d .
H24 H 0.0599 0.7010 0.2188 0.015 Uiso 1 1 calc R
C25 C 0.03393(9) 0.8608(2) 0.23098(18) 0.0136(5) Uani 1 1 d .
H25 H 0.0575 0.9017 0.2170 0.016 Uiso 1 1 calc R
Co1 Co 0.0000 0.10887(4) 0.2500 0.00827(11) Uani 1 2 d S
Co2 Co 0.101156(12) -0.12519(3) 0.62080(2) 0.01029(9) Uani 1 1 d .
N1 N 0.15495(7) -0.20570(16) 0.58324(15) 0.0141(4) Uani 1 1 d .
N2 N 0.0000 0.2988(2) 0.2500 0.0099(6) Uani 1 2 d S
N3 N 0.0000 0.9215(2) 0.2500 0.0108(6) Uani 1 2 d S
O1 O 0.14004(6) 0.21316(13) 0.27609(12) 0.0143(4) Uani 1 1 d .
O2 O 0.14650(6) 0.02448(14) 0.25445(12) 0.0157(4) Uani 1 1 d .
O3 O 0.08997(6) 0.00574(13) 0.52323(12) 0.0148(4) Uani 1 1 d .
O4 O 0.07657(6) 0.09205(13) 0.34805(11) 0.0103(3) Uani 1 1 d .
O5 O -0.01258(6) 0.12174(13) 0.38402(12) 0.0120(4) Uani 1 1 d .
O6 O -0.04128(6) 0.23550(14) 0.46705(12) 0.0146(4) Uani 1 1 d .
P1 P 0.10366(2) 0.09573(5) 0.46534(5) 0.01001(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'
H H 0.0000 0.0000 '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'
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
O1 C1 O2 120.7(2) . .
O1 C1 C2 121.1(2) . .
O2 C1 C2 117.9(2) . .
O1 C1 Co2 63.39(12) . 6
O2 C1 Co2 57.46(12) . 6
C2 C1 Co2 175.17(17) . 6
C3 C2 C7 119.5(2) . .
C3 C2 C1 115.9(2) . .
C7 C2 C1 124.5(2) . .
C4 C3 C2 121.3(2) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.4(2) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 120.3(2) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 121.2(2) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C2 118.3(2) . .
C6 C7 P1 119.91(17) . .
C2 C7 P1 121.74(17) . .
C9 C8 C13 118.5(2) . .
C9 C8 P1 118.31(17) . .
C13 C8 P1 123.21(17) . .
C10 C9 C8 121.8(2) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C11 C10 C9 119.9(2) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 119.0(2) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C13 C12 C11 122.0(2) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C8 118.7(2) . .
C12 C13 C14 115.9(2) . .
C8 C13 C14 125.3(2) . .
O5 C14 O6 120.6(2) . .
O5 C14 C13 122.4(2) . .
O6 C14 C13 116.93(19) . .
N1 C15 C16 123.6(2) . .
N1 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
C15 C16 C17 120.0(2) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 116.3(2) . .
C18 C17 C17 121.9(3) . 7_546
C16 C17 C17 121.8(3) . 7_546
C19 C18 C17 119.9(2) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
N1 C19 C18 123.5(2) . .
N1 C19 H19 118.3 . .
C18 C19 H19 118.3 . .
N2 C20 C21 123.0(2) . .
N2 C20 H20 118.5 . .
C21 C20 H20 118.5 . .
C20 C21 C22 120.0(2) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C21 116.7(3) 2 .
C21 C22 C23 121.65(14) 2 .
C21 C22 C23 121.65(14) . .
C24 C23 C24 116.5(3) . 2
C24 C23 C22 121.77(14) . .
C24 C23 C22 121.77(14) 2 .
C25 C24 C23 120.3(2) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
N3 C25 C24 122.6(2) . .
N3 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
O4 Co1 O4 168.96(9) . 2
O4 Co1 N3 84.48(4) . 1_545
O4 Co1 N3 84.48(4) 2 1_545
O4 Co1 O5 92.18(6) . 2
O4 Co1 O5 88.57(6) 2 2
N3 Co1 O5 93.90(4) 1_545 2
O4 Co1 O5 88.57(6) . .
O4 Co1 O5 92.18(6) 2 .
N3 Co1 O5 93.90(4) 1_545 .
O5 Co1 O5 172.20(8) 2 .
O4 Co1 N2 95.52(4) . .
O4 Co1 N2 95.52(4) 2 .
N3 Co1 N2 180.0 1_545 .
O5 Co1 N2 86.10(4) 2 .
O5 Co1 N2 86.10(4) . .
O3 Co2 O6 102.70(7) . 5_556
O3 Co2 O2 93.84(6) . 6_556
O6 Co2 O2 153.34(6) 5_556 6_556
O3 Co2 N1 91.63(7) . .
O6 Co2 N1 94.92(7) 5_556 .
O2 Co2 N1 105.48(7) 6_556 .
O3 Co2 O1 154.08(6) . 6_556
O6 Co2 O1 103.01(6) 5_556 6_556
O2 Co2 O1 61.05(6) 6_556 6_556
N1 Co2 O1 89.40(7) . 6_556
O3 Co2 C1 124.49(7) . 6_556
O6 Co2 C1 129.69(7) 5_556 6_556
O2 Co2 C1 30.76(7) 6_556 6_556
N1 Co2 C1 99.69(7) . 6_556
O1 Co2 C1 30.34(6) 6_556 6_556
C15 N1 C19 116.5(2) . .
C15 N1 Co2 126.17(17) . .
C19 N1 Co2 115.33(16) . .
C20 N2 C20 117.2(3) 2 .
C20 N2 Co1 121.40(13) 2 .
C20 N2 Co1 121.40(13) . .
C25 N3 C25 117.7(3) . 2
C25 N3 Co1 121.16(14) . 1_565
C25 N3 Co1 121.16(14) 2 1_565
C1 O1 Co2 86.27(13) . 6
C1 O2 Co2 91.79(14) . 6
P1 O3 Co2 157.67(10) . .
P1 O4 Co1 127.42(9) . .
C14 O5 Co1 131.73(14) . .
C14 O6 Co2 103.58(14) . 5_556
O3 P1 O4 119.07(9) . .
O3 P1 C7 110.10(10) . .
O4 P1 C7 104.31(9) . .
O3 P1 C8 107.80(10) . .
O4 P1 C8 108.38(9) . .
C7 P1 C8 106.52(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.257(3) .
C1 O2 1.270(3) .
C1 C2 1.509(3) .
C2 C3 1.389(3) .
C2 C7 1.409(3) .
C3 C4 1.380(3) .
C3 H3 0.9300 .
C4 C5 1.388(3) .
C4 H4 0.9300 .
C5 C6 1.373(3) .
C5 H5 0.9300 .
C6 C7 1.402(3) .
C6 H6 0.9300 .
C7 P1 1.811(2) .
C8 C9 1.395(3) .
C8 C13 1.409(3) .
C8 P1 1.814(2) .
C9 C10 1.388(3) .
C9 H9 0.9300 .
C10 C11 1.376(3) .
C10 H10 0.9300 .
C11 C12 1.394(3) .
C11 H11 0.9300 .
C12 C13 1.392(3) .
C12 H12 0.9300 .
C13 C14 1.515(3) .
C14 O5 1.259(3) .
C14 O6 1.267(3) .
C15 N1 1.330(3) .
C15 C16 1.375(3) .
C15 H15 0.9300 .
C16 C17 1.388(3) .
C16 H16 0.9300 .
C17 C18 1.383(3) .
C17 C17 1.488(4) 7_546
C18 C19 1.379(3) .
C18 H18 0.9300 .
C19 N1 1.334(3) .
C19 H19 0.9300 .
C20 N2 1.344(2) .
C20 C21 1.384(3) .
C20 H20 0.9300 .
C21 C22 1.394(3) .
C21 H21 0.9300 .
C22 C21 1.394(3) 2
C22 C23 1.482(4) .
C23 C24 1.391(3) .
C23 C24 1.391(3) 2
C24 C25 1.381(3) .
C24 H24 0.9300 .
C25 N3 1.340(3) .
C25 H25 0.9300 .
Co1 O4 1.9956(15) .
Co1 O4 1.9956(15) 2
Co1 N3 2.137(3) 1_545
Co1 O5 2.1580(15) 2
Co1 O5 2.1580(15) .
Co1 N2 2.167(3) .
Co2 O3 1.9783(15) .
Co2 O6 2.0282(16) 5_556
Co2 O2 2.0938(16) 6_556
Co2 N1 2.1014(19) .
Co2 O1 2.2242(16) 6_556
N2 C20 1.344(2) 2
N3 C25 1.340(3) 2
N3 Co1 2.137(3) 1_565
O1 Co2 2.2242(16) 6
O2 Co2 2.0938(16) 6
O3 P1 1.4991(15) .
O4 P1 1.5000(15) .
O6 Co2 2.0282(16) 5_556
