#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214576.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_7214576
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Sahoo, Dipankar'
'Metre, Ramesh K.'
_publ_section_title
;
 Isomorphic Co(ii) and Zn(ii) phosphonates: co-crystal formation of
 [{M2(η1-DMPzH)4(Cl3CPO3)2}{M(η1-DMPzH)2Cl2}2](toluene)2 (M = Co(ii) and
 Zn(ii))
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7419
_journal_paper_doi               10.1039/c3ce40997j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'C22 H32 Cl6 Co2 N8 O6 P2, 2(C10 H16 Cl2 Co N4), 2(C7 H8)'
_chemical_formula_sum            'C56 H80 Cl10 Co4 N16 O6 P2'
_chemical_formula_weight         1725.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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
_cell_angle_beta                 108.950(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.928(5)
_cell_length_b                   14.293(5)
_cell_length_c                   15.240(5)
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.26
_cell_volume                     3900(2)
_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      100(2)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10123
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0487
_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)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2802
_reflns_number_total             3590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40997j.txt
_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/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7214576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 0.15265(4) 0.5000 0.0220(2) Uani 1 2 d S
Co2 Co 0.82137(4) 0.0000 0.77990(5) 0.0248(2) Uani 1 2 d S
P1 P 0.44817(7) 0.0000 0.33039(8) 0.0195(3) Uani 1 2 d S
Cl1 Cl 0.61424(7) 0.0000 0.41098(8) 0.0280(3) Uani 1 2 d S
Cl2 Cl 0.54389(5) -0.10111(6) 0.23924(6) 0.0313(3) Uani 1 1 d .
Cl4 Cl 0.74064(7) 0.0000 0.63152(8) 0.0266(3) Uani 1 2 d S
Cl3 Cl 0.94387(8) 0.0000 0.79998(9) 0.0357(3) Uani 1 2 d S
O1 O 0.45083(13) 0.08929(15) 0.38515(16) 0.0243(6) Uani 1 1 d .
O2 O 0.38779(18) 0.0000 0.2376(2) 0.0203(7) Uani 1 2 d S
N1 N 0.58835(17) 0.23354(19) 0.50775(19) 0.0257(7) Uani 1 1 d .
N2 N 0.65475(16) 0.21677(19) 0.57429(19) 0.0250(7) Uani 1 1 d .
H2 H 0.6637 0.1680 0.6092 0.030 Uiso 1 1 calc R
N3 N 0.79142(16) 0.1179(2) 0.83330(19) 0.0258(7) Uani 1 1 d .
N4 N 0.71734(16) 0.13692(19) 0.81580(19) 0.0245(7) Uani 1 1 d .
H4 H 0.6816 0.1007 0.7849 0.029 Uiso 1 1 calc R
C1 C 0.5379(3) 0.0000 0.3044(3) 0.0226(11) Uani 1 2 d S
C2 C 0.5968(2) 0.3157(3) 0.4696(2) 0.0300(9) Uani 1 1 d .
C3 C 0.6686(2) 0.3492(3) 0.5125(3) 0.0348(10) Uani 1 1 d .
H3 H 0.6885 0.4046 0.4986 0.042 Uiso 1 1 calc R
C4 C 0.7051(2) 0.2845(2) 0.5798(2) 0.0277(8) Uani 1 1 d .
C5 C 0.5338(2) 0.3557(3) 0.3928(3) 0.0467(12) Uani 1 1 d .
H5A H 0.5029 0.3059 0.3586 0.070 Uiso 1 1 calc R
H5B H 0.5532 0.3910 0.3521 0.070 Uiso 1 1 calc R
H5C H 0.5047 0.3960 0.4180 0.070 Uiso 1 1 calc R
C6 C 0.7811(2) 0.2823(3) 0.6482(3) 0.0351(10) Uani 1 1 d .
H6A H 0.7808 0.3127 0.7043 0.053 Uiso 1 1 calc R
H6B H 0.8149 0.3143 0.6234 0.053 Uiso 1 1 calc R
H6C H 0.7968 0.2186 0.6615 0.053 Uiso 1 1 calc R
C7 C 0.8281(2) 0.1916(3) 0.8821(2) 0.0269(8) Uani 1 1 d .
C8 C 0.7766(2) 0.2562(3) 0.8952(2) 0.0307(9) Uani 1 1 d .
H8 H 0.7875 0.3130 0.9265 0.037 Uiso 1 1 calc R
C9 C 0.7072(2) 0.2190(2) 0.8528(2) 0.0255(8) Uani 1 1 d .
C10 C 0.9107(2) 0.1988(3) 0.9142(3) 0.0435(11) Uani 1 1 d .
H10A H 0.9318 0.1480 0.9556 0.065 Uiso 1 1 calc R
H10B H 0.9256 0.2572 0.9460 0.065 Uiso 1 1 calc R
H10C H 0.9281 0.1959 0.8617 0.065 Uiso 1 1 calc R
C11 C 0.6302(2) 0.2528(3) 0.8444(3) 0.0388(10) Uani 1 1 d .
H11A H 0.5981 0.2463 0.7814 0.058 Uiso 1 1 calc R
H11B H 0.6324 0.3175 0.8623 0.058 Uiso 1 1 calc R
H11C H 0.6107 0.2164 0.8843 0.058 Uiso 1 1 calc R
C12 C 0.7834(3) 0.0000 0.1819(4) 0.0337(13) Uani 1 2 d S
C13 C 0.7086(3) 0.0000 0.1733(4) 0.0336(13) Uani 1 2 d S
H13 H 0.6951 0.0000 0.2268 0.040 Uiso 1 2 calc SR
C14 C 0.6534(3) 0.0000 0.0890(4) 0.0368(14) Uani 1 2 d S
H14 H 0.6036 0.0000 0.0859 0.044 Uiso 1 2 calc SR
C15 C 0.6716(4) 0.0000 0.0084(4) 0.0384(15) Uani 1 2 d S
H15 H 0.6345 0.0000 -0.0492 0.046 Uiso 1 2 calc SR
C16 C 0.7469(4) 0.0000 0.0152(4) 0.0370(14) Uani 1 2 d S
H16 H 0.7600 0.0000 -0.0385 0.044 Uiso 1 2 calc SR
C17 C 0.8018(4) 0.0000 0.1002(4) 0.0364(14) Uani 1 2 d S
H17 H 0.8517 0.0000 0.1034 0.044 Uiso 1 2 calc SR
C18 C 0.8438(4) 0.0000 0.2751(4) 0.0535(18) Uani 1 2 d S
H18A H 0.8475 -0.0611 0.3023 0.080 Uiso 0.50 1 calc PR
H18B H 0.8319 0.0449 0.3150 0.080 Uiso 0.50 1 calc PR
H18C H 0.8907 0.0162 0.2673 0.080 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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 123.76(14) . 2_656
O1 Co1 N1 118.26(11) . .
O1 Co1 N1 94.02(11) 2_656 .
O1 Co1 N1 94.02(11) . 2_656
O1 Co1 N1 118.26(11) 2_656 2_656
N1 Co1 N1 109.56(17) . 2_656
N3 Co2 N3 112.16(17) . 6
N3 Co2 Cl3 110.91(9) . .
N3 Co2 Cl3 110.91(9) 6 .
N3 Co2 Cl4 102.30(8) . .
N3 Co2 Cl4 102.30(9) 6 .
Cl3 Co2 Cl4 117.79(6) . .
O2 P1 O1 113.39(11) . 6
O2 P1 O1 113.39(11) . .
O1 P1 O1 114.58(19) 6 .
O2 P1 C1 105.5(2) . .
O1 P1 C1 104.31(13) 6 .
O1 P1 C1 104.31(13) . .
P1 O1 Co1 144.83(15) . .
C2 N1 N2 105.5(3) . .
C2 N1 Co1 133.9(3) . .
N2 N1 Co1 119.7(2) . .
C4 N2 N1 112.7(3) . .
C7 N3 N4 105.3(3) . .
C7 N3 Co2 135.3(3) . .
N4 N3 Co2 119.3(2) . .
C9 N4 N3 111.7(3) . .
Cl2 C1 Cl2 108.8(3) 6 .
Cl2 C1 Cl1 109.17(18) 6 .
Cl2 C1 Cl1 109.17(18) . .
Cl2 C1 P1 110.23(18) 6 .
Cl2 C1 P1 110.23(18) . .
Cl1 C1 P1 109.2(3) . .
N1 C2 C3 109.5(3) . .
N1 C2 C5 119.9(3) . .
C3 C2 C5 130.5(3) . .
C4 C3 C2 107.1(3) . .
N2 C4 C3 105.2(3) . .
N2 C4 C6 122.5(3) . .
C3 C4 C6 132.3(3) . .
N3 C7 C8 109.7(3) . .
N3 C7 C10 122.4(3) . .
C8 C7 C10 127.9(3) . .
C9 C8 C7 106.4(3) . .
N4 C9 C8 106.9(3) . .
N4 C9 C11 120.9(3) . .
C8 C9 C11 132.2(3) . .
C13 C12 C17 117.5(5) . .
C13 C12 C18 122.1(5) . .
C17 C12 C18 120.4(6) . .
C14 C13 C12 122.4(5) . .
C13 C14 C15 120.2(6) . .
C14 C15 C16 118.6(5) . .
C17 C16 C15 120.9(5) . .
C16 C17 C12 120.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.921(2) .
Co1 O1 1.921(2) 2_656
Co1 N1 2.005(3) .
Co1 N1 2.005(3) 2_656
Co2 N3 2.030(3) .
Co2 N3 2.030(3) 6
Co2 Cl3 2.2382(16) .
Co2 Cl4 2.2813(15) .
P1 O2 1.502(3) .
P1 O1 1.517(2) 6
P1 O1 1.517(2) .
P1 C1 1.866(5) .
Cl1 C1 1.789(5) .
Cl2 C1 1.777(3) .
N1 C2 1.343(4) .
N1 N2 1.356(4) .
N2 C4 1.342(4) .
N3 C7 1.346(4) .
N3 N4 1.367(4) .
N4 C9 1.343(4) .
C1 Cl2 1.777(3) 6
C2 C3 1.388(5) .
C2 C5 1.488(5) .
C3 C4 1.388(5) .
C4 C6 1.477(5) .
C7 C8 1.402(5) .
C7 C10 1.483(5) .
C8 C9 1.370(5) .
C9 C11 1.501(5) .
C12 C13 1.379(8) .
C12 C17 1.399(8) .
C12 C18 1.507(8) .
C13 C14 1.368(8) .
C14 C15 1.378(8) .
C15 C16 1.394(8) .
C16 C17 1.373(8) .
