#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180023 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031778.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_7031778
loop_
_publ_author_name
'Chen, Chao'
'Zhang, Jun'
'Li, Guanghua'
'Shen, Pan'
'Jin, Haichao'
'Zhang, Ning'
_publ_section_title
;
 Two coordination polymers constructed from a multidentate carboxylic acid
 ligand with a tertiary amine serve as acid-base catalysts for the
 synthesis of chloropropene carbonate from CO2 under atmospheric pressure.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13965
_journal_page_last               13971
_journal_paper_doi               10.1039/c4dt00908h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C15 H17 N1 Co O9, C3 H7 N1 O1'
_chemical_formula_sum            'C18 H24 Co N2 O10'
_chemical_formula_weight         487.32
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9021(7)
_cell_length_b                   27.824(2)
_cell_length_c                   7.5624(6)
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.93
_cell_volume                     2083.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9884
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1022P)²+3.5371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                1142
_reflns_number_total             1384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00908h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' 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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031778--7031779.cif.
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7031778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
Co1 Co 0.5000 0.0000 1.0000 0.0256(3) Uani 1 4 d S
O1 O 0.4709(5) 0.06529(11) 0.8931(5) 0.0376(18) Uani 0.50 1 d P
O2 O 0.2069(3) 0.39946(11) 0.7500 0.0560(10) Uani 1 2 d S
O3 O 0.3774(3) 0.45016(10) 0.7500 0.0484(9) Uani 1 2 d SD
H3A H 0.473(2) 0.455(3) 0.7500 0.058 Uiso 0.50 2 d SPD
O4 O 0.5000 -0.03909(12) 0.7500 0.0249(8) Uani 1 4 d S
H4 H 0.560(4) -0.0570(15) 0.7500 0.030 Uiso 1 2 d S
O5 O 0.7110(4) 0.0000 1.0000 0.0801(18) Uani 1 2 d SD
H5 H 0.756(5) -0.0164(17) 0.912(5) 0.096 Uiso 1 1 d D
N1 N 0.5000 0.29087(15) 0.7500 0.0301(10) Uani 1 4 d S
C1 C 0.5000 0.23896(17) 0.7500 0.0283(11) Uani 1 4 d S
C2 C 0.5000 0.21456(13) 0.9092(6) 0.0405(10) Uani 1 2 d S
H2 H 0.5000 0.2314 1.0155 0.049 Uiso 1 2 calc SR
C3 C 0.5000 0.16492(13) 0.9084(6) 0.0412(11) Uani 1 2 d S
H3 H 0.5000 0.1482 1.0150 0.049 Uiso 1 2 calc SR
C4 C 0.5000 0.13967(16) 0.7500 0.0291(11) Uani 1 4 d S
C5 C 0.5000 0.08527(17) 0.7500 0.0300(11) Uani 1 4 d S
C6 C 0.3863(4) 0.31873(12) 0.7500 0.0309(9) Uani 1 2 d S
C7 C 0.4275(4) 0.36600(12) 0.7500 0.0284(8) Uani 1 2 d S
C8 C 0.2519(5) 0.29583(17) 0.7500 0.0615(16) Uani 1 2 d S
H8A H 0.2622 0.2615 0.7500 0.092 Uiso 1 2 calc SR
H8B H 0.2030 0.3055 0.6464 0.092 Uiso 0.50 1 calc PR
H8C H 0.2030 0.3055 0.8536 0.092 Uiso 0.50 1 calc PR
C9 C 0.3289(4) 0.40611(13) 0.7500 0.0369(9) Uani 1 2 d S
O6 O 0.5000 0.2950(4) 0.2131 0.130(4) Uani 0.50 2 d SPU
N2 N 0.5000 0.3750(3) 0.2500 0.0628(18) Uani 1 4 d S
C10 C 0.4288(18) 0.3357(6) 0.2500 0.094(5) Uani 0.50 2 d SPU
C11 C 0.655(2) 0.3727(7) 0.2500 0.101(5) Uani 0.50 2 d SPU
C12 C 0.4473(17) 0.4230(7) 0.2500 0.103(5) Uani 0.50 2 d SPU
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
O1 Co1 O1 16.5(3) 12_655 .
O1 Co1 O1 180.00(8) 12_655 4_557
O1 Co1 O1 163.5(3) . 4_557
O1 Co1 O1 163.5(3) 12_655 9_657
O1 Co1 O1 180.00(8) . 9_657
O1 Co1 O1 16.5(3) 4_557 9_657
O1 Co1 O5 98.23(15) 12_655 9_657
O1 Co1 O5 81.77(15) . 9_657
O1 Co1 O5 81.77(15) 4_557 9_657
O1 Co1 O5 98.23(15) 9_657 9_657
O1 Co1 O5 81.77(15) 12_655 .
O1 Co1 O5 98.23(15) . .
O1 Co1 O5 98.23(15) 4_557 .
O1 Co1 O5 81.77(15) 9_657 .
O5 Co1 O5 180.0 9_657 .
O1 Co1 O4 84.15(13) 12_655 9_657
O1 Co1 O4 84.15(13) . 9_657
O1 Co1 O4 95.85(13) 4_557 9_657
O1 Co1 O4 95.85(13) 9_657 9_657
O5 Co1 O4 90.0 9_657 9_657
O5 Co1 O4 90.0 . 9_657
O1 Co1 O4 95.85(13) 12_655 .
O1 Co1 O4 95.85(13) . .
O1 Co1 O4 84.15(13) 4_557 .
O1 Co1 O4 84.15(13) 9_657 .
O5 Co1 O4 90.0 9_657 .
O5 Co1 O4 90.0 . .
O4 Co1 O4 180.00(15) 9_657 .
O1 O1 C5 76.7(2) 12_655 .
O1 O1 Co1 81.77(15) 12_655 .
C5 O1 Co1 135.8(3) . .
C9 O3 H3A 119(5) . .
Co1 O4 Co1 120.18(15) 2_654 .
Co1 O4 H4 108.7(13) 2_654 .
Co1 O4 H4 108.7(13) . .
Co1 O5 H5 119(3) . .
C6 N1 C6 110.9(4) 3_656 .
C6 N1 C1 124.6(2) 3_656 .
C6 N1 C1 124.6(2) . .
C2 C1 C2 121.2(5) . 10_557
C2 C1 N1 119.4(2) . .
C2 C1 N1 119.4(2) 10_557 .
C3 C2 C1 119.2(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 120.6(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C3 119.2(5) 10_557 .
C3 C4 C5 120.4(2) 10_557 .
C3 C4 C5 120.4(2) . .
O1 C5 O1 119.9(5) . 10_557
O1 C5 O1 127.2(5) . 3_656
O1 C5 O1 26.6(5) 10_557 3_656
O1 C5 O1 26.6(5) . 12_655
O1 C5 O1 127.2(5) 10_557 12_655
O1 C5 O1 119.9(5) 3_656 12_655
O1 C5 C4 116.4(2) . .
O1 C5 C4 116.4(2) 10_557 .
O1 C5 C4 116.4(2) 3_656 .
O1 C5 C4 116.4(2) 12_655 .
N1 C6 C7 107.3(3) . .
N1 C6 C8 119.9(3) . .
C7 C6 C8 132.8(4) . .
C6 C7 C7 107.3(2) . 3_656
C6 C7 C9 121.5(3) . .
C7 C7 C9 131.2(2) 3_656 .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O2 C9 O3 120.1(4) . .
O2 C9 C7 122.5(4) . .
O3 C9 C7 117.4(4) . .
O6 O6 C10 78.21(16) 10_556 3_655
O6 O6 C10 78.21(15) 10_556 .
C10 O6 C10 62.3(16) 3_655 .
C10 N2 C10 65.7(16) . 3_655
C10 N2 C12 168.5(10) . 3_655
C10 N2 C12 125.8(11) 3_655 3_655
C10 N2 C12 125.8(11) . .
C10 N2 C12 168.5(10) 3_655 .
C12 N2 C12 42.7(14) 3_655 .
C10 N2 C11 54.8(10) . 3_655
C10 N2 C11 120.5(12) 3_655 3_655
C12 N2 C11 113.7(11) 3_655 3_655
C12 N2 C11 71.0(10) . 3_655
C10 N2 C11 120.5(12) . .
C10 N2 C11 54.8(10) 3_655 .
C12 N2 C11 71.0(10) 3_655 .
C12 N2 C11 113.7(11) . .
C11 N2 C11 175.3(16) 3_655 .
N2 C10 C11 71.7(13) . 3_655
N2 C10 O6 114.7(13) . .
C11 C10 O6 166.3(9) 3_655 .
N2 C10 O6 114.7(13) . 10_556
C11 C10 O6 166.3(9) 3_655 10_556
O6 C10 O6 23.6(3) . 10_556
N2 C10 C10 57.2(8) . 3_655
C11 C10 C10 128.9(12) 3_655 3_655
O6 C10 C10 58.9(8) . 3_655
O6 C10 C10 58.9(8) 10_556 3_655
C10 C11 N2 53.5(11) 3_655 .
C10 C11 C12 105.3(16) 3_655 3_655
N2 C11 C12 51.8(9) . 3_655
C12 C12 N2 68.7(7) 3_655 .
C12 C12 C11 125.9(9) 3_655 3_655
N2 C12 C11 57.2(9) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.009(3) 12_655
Co1 O1 2.009(3) .
Co1 O1 2.009(3) 4_557
Co1 O1 2.009(3) 9_657
Co1 O5 2.089(4) 9_657
Co1 O5 2.089(4) .
Co1 O4 2.1811(17) 9_657
Co1 O4 2.1811(17) .
O1 O1 0.575(10) 12_655
O1 C5 1.250(4) .
O2 C9 1.222(6) .
O3 C9 1.316(5) .
O3 H3A 0.95(2) .
O4 Co1 2.1811(17) 2_654
O4 H4 0.77(4) .
O5 H5 0.924(19) .
N1 C6 1.367(4) 3_656
N1 C6 1.367(4) .
N1 C1 1.444(6) .
C1 C2 1.382(5) .
C1 C2 1.382(5) 10_557
C2 C3 1.381(5) .
C2 H2 0.9300 .
C3 C4 1.389(5) .
C3 H3 0.9300 .
C4 C3 1.389(5) 10_557
C4 C5 1.514(6) .
C5 O1 1.250(4) 10_557
C5 O1 1.250(4) 3_656
C5 O1 1.250(4) 12_655
C6 C7 1.377(5) .
C6 C8 1.476(5) .
C7 C7 1.435(8) 3_656
C7 C9 1.483(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
O6 O6 0.5575 10_556
O6 C10 1.364(17) 3_655
O6 C10 1.364(17) .
N2 C10 1.301(18) .
N2 C10 1.301(18) 3_655
N2 C12 1.435(18) 3_655
N2 C12 1.435(18) .
N2 C11 1.54(2) 3_655
N2 C11 1.54(2) .
C10 C11 1.32(2) 3_655
C10 O6 1.364(17) 10_556
C10 C10 1.41(4) 3_655
C11 C10 1.32(2) 3_655
C11 C12 1.73(2) 3_655
C12 C12 1.04(3) 3_655
C12 C11 1.73(2) 3_655
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
O3 H3A O3 0.95(2) 1.49(3) 2.429(7) 168(9) 3_656
O4 H4 O2 0.77(4) 1.89(4) 2.669(4) 180(4) 5_545
O5 H5 O3 0.924(19) 1.95(2) 2.866(3) 171(5) 5_545
O5 H5 O2 0.924(19) 2.69(4) 3.377(3) 132(4) 5_545
