#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:29:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214577.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_7214577
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 N8 O6 P2 Zn2, 2(C10 H16 Cl2 N4 Zn), 2(C7 H8)'
_chemical_formula_sum            'C56 H80 Cl10 N16 O6 P2 Zn4'
_chemical_formula_weight         1751.36
_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                 109.480(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.985(5)
_cell_length_b                   14.238(5)
_cell_length_c                   15.264(5)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.24
_cell_volume                     3890(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13599
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0248
_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)+(0.0311P)²+3.9693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                3538
_reflns_number_total             3789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40997j.txt
_cod_data_source_block           2
_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               7214577
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
Zn1 Zn 0.5000 0.153950(18) 1.0000 0.01394(8) Uani 1 2 d S
Zn2 Zn 0.822780(14) 0.0000 0.280582(18) 0.01740(8) Uani 1 2 d S
Cl1 Cl 0.61600(3) 0.0000 0.90927(4) 0.02073(13) Uani 1 2 d S
Cl2 Cl 0.54322(2) -0.10132(3) 0.73805(3) 0.02379(11) Uani 1 1 d .
Cl3 Cl 0.94356(3) 0.0000 0.29871(4) 0.02747(15) Uani 1 2 d S
Cl4 Cl 0.73976(3) 0.0000 0.13220(4) 0.01894(13) Uani 1 2 d S
P1 P 0.44962(3) 0.0000 0.83112(4) 0.01245(12) Uani 1 2 d S
O1 O 0.45264(6) 0.08941(8) 0.88526(8) 0.0185(2) Uani 1 1 d .
O2 O 0.38836(8) 0.0000 0.73853(11) 0.0153(3) Uani 1 2 d S
N1 N 0.58871(8) 0.23305(10) 1.00722(9) 0.0180(3) Uani 1 1 d .
N2 N 0.65514(7) 0.21529(10) 1.07527(10) 0.0187(3) Uani 1 1 d .
H2 H 0.6640 0.1666 1.1106 0.022 Uiso 1 1 calc R
N3 N 0.79126(7) 0.11668(10) 0.33511(9) 0.0183(3) Uani 1 1 d .
N4 N 0.71686(8) 0.13547(10) 0.31488(10) 0.0176(3) Uani 1 1 d .
H4 H 0.6813 0.0993 0.2827 0.021 Uiso 1 1 calc R
C1 C 0.53839(12) 0.0000 0.80370(16) 0.0163(5) Uani 1 2 d S
C2 C 0.59719(10) 0.31502(12) 0.96932(12) 0.0220(4) Uani 1 1 d .
C3 C 0.66914(10) 0.34890(13) 1.01281(13) 0.0255(4) Uani 1 1 d .
H3 H 0.6892 0.4044 0.9993 0.031 Uiso 1 1 calc R
C4 C 0.70495(10) 0.28396(12) 1.07997(12) 0.0210(4) Uani 1 1 d .
C5 C 0.53421(12) 0.35583(15) 0.89157(15) 0.0374(5) Uani 1 1 d .
H5A H 0.5025 0.3062 0.8577 0.056 Uiso 1 1 calc R
H5B H 0.5538 0.3901 0.8507 0.056 Uiso 1 1 calc R
H5C H 0.5058 0.3974 0.9164 0.056 Uiso 1 1 calc R
C6 C 0.78162(10) 0.28091(14) 1.14956(13) 0.0285(4) Uani 1 1 d .
H6A H 0.7816 0.3112 1.2058 0.043 Uiso 1 1 calc R
H6B H 0.8156 0.3129 1.1252 0.043 Uiso 1 1 calc R
H6C H 0.7970 0.2167 1.1626 0.043 Uiso 1 1 calc R
C7 C 0.82719(10) 0.19071(13) 0.38415(12) 0.0220(4) Uani 1 1 d .
C8 C 0.77624(10) 0.25554(13) 0.39593(12) 0.0238(4) Uani 1 1 d .
H8 H 0.7870 0.3126 0.4271 0.029 Uiso 1 1 calc R
C9 C 0.70662(10) 0.21791(12) 0.35194(12) 0.0205(4) Uani 1 1 d .
C10 C 0.91075(11) 0.19747(16) 0.41822(16) 0.0369(5) Uani 1 1 d .
H10A H 0.9314 0.1474 0.4613 0.055 Uiso 1 1 calc R
H10B H 0.9258 0.2568 0.4487 0.055 Uiso 1 1 calc R
H10C H 0.9286 0.1925 0.3665 0.055 Uiso 1 1 calc R
C11 C 0.63008(10) 0.25215(14) 0.34178(14) 0.0316(4) Uani 1 1 d .
H11A H 0.6004 0.2538 0.2771 0.047 Uiso 1 1 calc R
H11B H 0.6332 0.3141 0.3675 0.047 Uiso 1 1 calc R
H11C H 0.6074 0.2106 0.3742 0.047 Uiso 1 1 calc R
C12 C 0.78236(16) 0.0000 0.68216(19) 0.0281(6) Uani 1 2 d S
C13 C 0.80022(17) 0.0000 0.6002(2) 0.0294(6) Uani 1 2 d S
H13 H 0.8501 0.0000 0.6036 0.035 Uiso 1 2 calc SR
C14 C 0.74483(17) 0.0000 0.51460(19) 0.0307(6) Uani 1 2 d S
H14 H 0.7579 0.0000 0.4610 0.037 Uiso 1 2 calc SR
C15 C 0.67026(17) 0.0000 0.50690(19) 0.0307(6) Uani 1 2 d S
H15 H 0.6332 0.0000 0.4489 0.037 Uiso 1 2 calc SR
C16 C 0.65193(16) 0.0000 0.5873(2) 0.0309(6) Uani 1 2 d S
H16 H 0.6020 0.0000 0.5834 0.037 Uiso 1 2 calc SR
C17 C 0.70731(16) 0.0000 0.67329(19) 0.0284(6) Uani 1 2 d S
H17 H 0.6939 0.0000 0.7266 0.034 Uiso 1 2 calc SR
C18 C 0.8426(2) 0.0000 0.7754(2) 0.0457(8) Uani 1 2 d S
H18A H 0.8480 0.0621 0.8013 0.069 Uiso 0.50 1 calc PR
H18B H 0.8890 -0.0193 0.7685 0.069 Uiso 0.50 1 calc PR
H18C H 0.8295 -0.0428 0.8161 0.069 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'
Zn Zn 0.2839 1.4301 '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 Zn1 O1 122.67(7) 2_657 .
O1 Zn1 N1 95.16(5) 2_657 .
O1 Zn1 N1 116.79(5) . .
O1 Zn1 N1 116.80(5) 2_657 2_657
O1 Zn1 N1 95.16(5) . 2_657
N1 Zn1 N1 111.39(9) . 2_657
N3 Zn2 N3 109.41(8) . 6
N3 Zn2 Cl3 112.46(4) . .
N3 Zn2 Cl3 112.46(4) 6 .
N3 Zn2 Cl4 101.85(4) . .
N3 Zn2 Cl4 101.85(4) 6 .
Cl3 Zn2 Cl4 117.78(3) . .
O2 P1 O1 113.06(6) . 6
O2 P1 O1 113.06(5) . .
O1 P1 O1 115.12(10) 6 .
O2 P1 C1 105.24(10) . .
O1 P1 C1 104.51(6) 6 .
O1 P1 C1 104.51(6) . .
P1 O1 Zn1 145.71(7) . .
C2 N1 N2 106.10(13) . .
C2 N1 Zn1 133.59(12) . .
N2 N1 Zn1 119.07(11) . .
C4 N2 N1 111.16(14) . .
C7 N3 N4 105.50(14) . .
C7 N3 Zn2 134.91(12) . .
N4 N3 Zn2 119.32(10) . .
C9 N4 N3 111.03(14) . .
Cl2 C1 Cl2 108.62(13) . 6
Cl2 C1 Cl1 109.09(9) . .
Cl2 C1 Cl1 109.09(9) 6 .
Cl2 C1 P1 110.28(8) . .
Cl2 C1 P1 110.28(8) 6 .
Cl1 C1 P1 109.44(12) . .
N1 C2 C3 109.71(16) . .
N1 C2 C5 120.26(16) . .
C3 C2 C5 130.02(17) . .
C4 C3 C2 106.52(16) . .
N2 C4 C3 106.50(15) . .
N2 C4 C6 121.29(16) . .
C3 C4 C6 132.20(16) . .
N3 C7 C8 110.34(15) . .
N3 C7 C10 121.81(17) . .
C8 C7 C10 127.85(17) . .
C9 C8 C7 105.94(16) . .
N4 C9 C8 107.17(15) . .
N4 C9 C11 120.94(15) . .
C8 C9 C11 131.89(17) . .
C17 C12 C13 117.4(3) . .
C17 C12 C18 121.8(3) . .
C13 C12 C18 120.8(3) . .
C14 C13 C12 120.8(3) . .
C13 C14 C15 121.2(3) . .
C14 C15 C16 118.6(3) . .
C17 C16 C15 120.4(3) . .
C16 C17 C12 121.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9157(12) 2_657
Zn1 O1 1.9157(12) .
Zn1 N1 1.9982(14) .
Zn1 N1 1.9983(14) 2_657
Zn2 N3 2.0354(15) .
Zn2 N3 2.0354(15) 6
Zn2 Cl3 2.2162(9) .
Zn2 Cl4 2.2876(8) .
Cl1 C1 1.784(2) .
Cl2 C1 1.7762(15) .
P1 O2 1.5012(16) .
P1 O1 1.5084(12) 6
P1 O1 1.5084(12) .
P1 C1 1.867(2) .
N1 C2 1.336(2) .
N1 N2 1.3637(19) .
N2 C4 1.345(2) .
N3 C7 1.340(2) .
N3 N4 1.3679(19) .
N4 C9 1.345(2) .
C1 Cl2 1.7763(15) 6
C2 C3 1.391(3) .
C2 C5 1.493(3) .
C3 C4 1.380(3) .
C4 C6 1.489(2) .
C7 C8 1.392(3) .
C7 C10 1.499(3) .
C8 C9 1.376(2) .
C9 C11 1.491(3) .
C12 C17 1.386(4) .
C12 C13 1.401(4) .
C12 C18 1.500(4) .
C13 C14 1.377(4) .
C14 C15 1.381(4) .
C15 C16 1.382(4) .
C16 C17 1.382(4) .
