#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215204.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_7215204
loop_
_publ_author_name
'Zhang, Jian-Wei'
'Zhao, Cui-Cui'
'Zhao, Yin-Ping'
'Xu, Hai-Qun'
'Du, Zi-Yi'
'Jiang, Hai-Long'
_publ_section_title
;
 Metal--organic frameworks with improved moisture stability based on a
 phosphonate monoester: effect of auxiliary N-donor ligands on framework
 dimensionality
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6635
_journal_paper_doi               10.1039/c4ce00655k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C33 H34 Co N6 O8 P2'
_chemical_formula_weight         763.53
_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                 117.4320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5310(4)
_cell_length_b                   14.1050(2)
_cell_length_c                   14.5410(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3919.48(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16275
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0532
_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)+(0.0740P)²+2.9841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                2725
_reflns_number_total             3847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00655k2.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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 7215201--7215208.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215204
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.2500 0.5000 0.0350(2) Uani 1 2 d S . .
P1 P 0.12343(5) 0.11730(7) 0.51239(7) 0.0438(3) Uani 1 1 d D . .
N1 N 0.38373(12) 0.00851(18) 0.6025(2) 0.0294(6) Uani 1 1 d . . .
N2 N 0.30864(14) 0.12450(19) 0.5261(2) 0.0353(7) Uani 1 1 d . . .
N3 N 0.5000 -0.2896(2) 0.7500 0.0274(8) Uani 1 2 d S . .
C1 C 0.0455(2) 0.2547(3) 0.5472(3) 0.0478(9) Uani 1 1 d . . .
C2 C -0.0179(2) 0.2839(3) 0.4663(3) 0.0510(10) Uani 1 1 d . . .
H2A H -0.0493 0.2384 0.4237 0.061 Uiso 1 1 calc R . .
C3 C -0.0352(2) 0.3776(3) 0.4481(3) 0.0515(10) Uani 1 1 d . . .
H3A H -0.0780 0.3942 0.3930 0.062 Uiso 1 1 calc R . .
C4 C 0.00925(19) 0.4490(3) 0.5093(3) 0.0406(8) Uani 1 1 d . . .
C5 C 0.07302(19) 0.4186(3) 0.5919(3) 0.0459(9) Uani 1 1 d . . .
H5A H 0.1042 0.4636 0.6357 0.055 Uiso 1 1 calc R . .
C6 C 0.0902(2) 0.3250(3) 0.6091(3) 0.0474(9) Uani 1 1 d . . .
H6A H 0.1330 0.3078 0.6638 0.057 Uiso 1 1 calc R . .
C7 C 0.0664(2) 0.1519(3) 0.5663(3) 0.0521(10) Uani 1 1 d . . .
H7A H 0.0246 0.1129 0.5361 0.062 Uiso 1 1 calc R . .
H7B H 0.0899 0.1402 0.6403 0.062 Uiso 1 1 calc R . .
C8 C 0.1752(3) -0.0269(5) 0.6469(5) 0.106(2) Uani 1 1 d . . .
H8A H 0.1754 0.0220 0.6939 0.127 Uiso 1 1 calc R . .
H8B H 0.1498 -0.0809 0.6541 0.127 Uiso 1 1 calc R . .
C9 C 0.2446(3) -0.0547(5) 0.6770(5) 0.103(2) Uani 1 1 d . . .
H9A H 0.2657 -0.0765 0.7474 0.155 Uiso 1 1 calc R . .
H9B H 0.2706 -0.0016 0.6714 0.155 Uiso 1 1 calc R . .
H9C H 0.2450 -0.1049 0.6327 0.155 Uiso 1 1 calc R . .
C10 C 0.44282(16) -0.0422(2) 0.6773(2) 0.0277(7) Uani 1 1 d . . .
C11 C 0.44184(16) -0.1405(2) 0.6780(2) 0.0292(7) Uani 1 1 d . . .
H11A H 0.4029 -0.1739 0.6311 0.035 Uiso 1 1 calc R . .
C12 C 0.5000 -0.1871(3) 0.7500 0.0266(9) Uani 1 2 d S . .
C13 C 0.5000 0.0077(3) 0.7500 0.0271(9) Uani 1 2 d S . .
H13A H 0.5000 0.0736 0.7500 0.033 Uiso 1 2 calc SR . .
C14 C 0.36781(18) 0.1004(2) 0.6066(3) 0.0352(8) Uani 1 1 d . . .
H14A H 0.3952 0.1417 0.6598 0.042 Uiso 1 1 calc R . .
C15 C 0.28572(18) 0.0425(2) 0.4678(3) 0.0411(8) Uani 1 1 d . . .
H15A H 0.2445 0.0373 0.4060 0.049 Uiso 1 1 calc R . .
C16 C 0.33133(17) -0.0288(2) 0.5131(3) 0.0388(8) Uani 1 1 d . . .
H16A H 0.3280 -0.0906 0.4889 0.047 Uiso 1 1 calc R . .
C17 C 0.54938(17) -0.3474(2) 0.8232(3) 0.0374(8) Uani 1 1 d . . .
H17A H 0.5892 -0.3273 0.8816 0.045 Uiso 1 1 calc R A 1
O1 O 0.18953(12) 0.17462(17) 0.56249(18) 0.0428(6) Uani 1 1 d . . .
O3 O 0.13718(15) 0.00913(18) 0.5398(2) 0.0646(8) Uani 1 1 d D . .
O2 O 0.08429(15) 0.1197(2) 0.3969(2) 0.0649(9) Uani 1 1 d . . .
O1W O 0.18098(13) 0.19907(18) 0.34826(18) 0.0471(7) Uani 1 1 d . . .
C18 C 0.53043(16) -0.4373(2) 0.7961(2) 0.0403(8) Uani 0.50 1 d P . 1
H18A H 0.5542 -0.4907 0.8331 0.048 Uiso 0.50 1 calc PR . 1
N4 N 0.53043(16) -0.4373(2) 0.7961(2) 0.0403(8) Uani 0.50 1 d P . 2
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
N2 Co1 N2 180.000(1) 7_556 .
N2 Co1 O1W 88.72(10) 7_556 7_556
N2 Co1 O1W 91.28(10) . 7_556
N2 Co1 O1W 91.28(10) 7_556 .
N2 Co1 O1W 88.72(10) . .
O1W Co1 O1W 180.0 7_556 .
N2 Co1 O1 93.54(10) 7_556 .
N2 Co1 O1 86.46(10) . .
O1W Co1 O1 89.91(10) 7_556 .
O1W Co1 O1 90.09(10) . .
N2 Co1 O1 86.46(10) 7_556 7_556
N2 Co1 O1 93.54(10) . 7_556
O1W Co1 O1 90.09(10) 7_556 7_556
O1W Co1 O1 89.91(10) . 7_556
O1 Co1 O1 180.00(9) . 7_556
O2 P1 O1 116.84(17) . .
O2 P1 O3 104.48(18) . .
O1 P1 O3 111.98(15) . .
O2 P1 C7 109.80(18) . .
O1 P1 C7 109.08(18) . .
O3 P1 C7 103.84(18) . .
C14 N1 C16 107.2(3) . .
C14 N1 C10 127.1(3) . .
C16 N1 C10 125.7(3) . .
C14 N2 C15 104.8(3) . .
C14 N2 Co1 129.2(2) . .
C15 N2 Co1 125.3(2) . .
C17 N3 C17 107.2(4) 2_656 .
C17 N3 C12 126.41(18) 2_656 .
C17 N3 C12 126.41(18) . .
C6 C1 C2 117.1(4) . .
C6 C1 C7 120.7(4) . .
C2 C1 C7 122.2(4) . .
C3 C2 C1 121.6(4) . .
C2 C3 C4 122.1(4) . .
C3 C4 C5 115.9(3) . .
C3 C4 C4 122.5(4) . 5_566
C5 C4 C4 121.6(4) . 5_566
C6 C5 C4 121.7(4) . .
C5 C6 C1 121.7(4) . .
C1 C7 P1 112.7(3) . .
C9 C8 O3 114.7(6) . .
C11 C10 C13 120.8(3) . .
C11 C10 N1 119.7(3) . .
C13 C10 N1 119.5(3) . .
C12 C11 C10 118.2(3) . .
C11 C12 C11 122.8(4) 2_656 .
C11 C12 N3 118.59(19) 2_656 .
C11 C12 N3 118.59(19) . .
C10 C13 C10 119.1(4) . 2_656
N2 C14 N1 111.7(3) . .
C16 C15 N2 110.5(3) . .
C15 C16 N1 105.8(3) . .
C18 C17 N3 108.2(3) . .
P1 O1 Co1 132.51(15) . .
C8 O3 P1 123.4(3) . .
C17 C18 C18 108.15(19) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.105(3) 7_556
Co1 N2 2.105(3) .
Co1 O1W 2.138(2) 7_556
Co1 O1W 2.138(2) .
Co1 O1 2.177(2) .
Co1 O1 2.177(2) 7_556
P1 O2 1.493(3) .
P1 O1 1.502(3) .
P1 O3 1.570(3) .
P1 C7 1.801(4) .
N1 C14 1.349(4) .
N1 C16 1.374(4) .
N1 C10 1.428(4) .
N2 C14 1.317(4) .
N2 C15 1.384(4) .
N3 C17 1.373(4) 2_656
N3 C17 1.373(4) .
N3 C12 1.446(5) .
C1 C6 1.385(6) .
C1 C2 1.392(6) .
C1 C7 1.507(5) .
C2 C3 1.365(6) .
C3 C4 1.392(5) .
C4 C5 1.412(5) .
C4 C4 1.483(7) 5_566
C5 C6 1.363(5) .
C8 C9 1.406(8) .
C8 O3 1.476(6) .
C10 C11 1.386(4) .
C10 C13 1.390(4) .
C11 C12 1.374(3) .
C12 C11 1.374(4) 2_656
C13 C10 1.390(4) 2_656
C15 C16 1.347(5) .
C17 C18 1.335(4) .
C18 C18 1.377(6) 2_656
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
_platon_squeeze_void_content
1 0.750 0.250 0.500 126 53 ' '
2 0.250 0.250 1.000 126 53 ' '
3 0.000 0.250 0.250 10 9 ' '
4 0.500 0.250 0.750 10 9 ' '
5 0.250 0.750 0.500 126 53 ' '
6 0.750 0.750 1.000 126 53 ' '
7 0.500 0.750 0.250 10 9 ' '
8 0.000 0.750 0.750 10 9 ' '
