#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207833.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_7207833
loop_
_publ_author_name
'Zima, Vítězslav'
'Svoboda, Jan'
'Yang, Ya-Ching'
'Wang, Sue-Lein'
_publ_section_title
;
 New copper aryl phosphonates with auxiliary nitrogen ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3469
_journal_paper_doi               10.1039/c2ce06675k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H15 Cu N2 O7 P S'
_chemical_formula_weight         497.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.2120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3822(2)
_cell_length_b                   11.1231(2)
_cell_length_c                   15.3382(2)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1873.86(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18131
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0296
_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)+(0.0433P)²+0.5676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                3863
_reflns_number_total             4661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06675k.txt
_cod_data_source_block           Cmpd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7207833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.29582(2) 0.08830(2) 1.006833(15) 0.02566(8) Uani 1 1 d
S1 S 0.28663(5) 0.40743(4) 1.04268(3) 0.02978(12) Uani 1 1 d
P1 P 0.03249(4) 0.54180(5) 0.63395(3) 0.02502(11) Uani 1 1 d
N1 N 0.18250(15) 0.09841(14) 1.08752(11) 0.0276(3) Uani 1 1 d
N2 N 0.14376(14) 0.13762(15) 0.91307(11) 0.0278(3) Uani 1 1 d
O1 O 0.34719(13) 0.29200(13) 1.03903(10) 0.0356(3) Uani 1 1 d
O2 O 0.37691(16) 0.50076(15) 1.07314(10) 0.0477(4) Uani 1 1 d
O3 O 0.19440(17) 0.40147(17) 1.09090(11) 0.0504(5) Uani 1 1 d
O4 O -0.07124(14) 0.45668(17) 0.60555(10) 0.0479(4) Uani 1 1 d
O5 O -0.01356(19) 0.67257(16) 0.63698(11) 0.0585(5) Uani 1 1 d
O6 O 0.12808(13) 0.53421(17) 0.58349(10) 0.0430(4) Uani 1 1 d
O7 O 0.42105(14) 0.70687(15) 0.98968(12) 0.0451(4) Uani 1 1 d
C1 C 0.2067(2) 0.0793(2) 1.17596(15) 0.0363(5) Uani 1 1 d
C2 C 0.1198(3) 0.1003(2) 1.22444(17) 0.0464(6) Uani 1 1 d
C3 C 0.0063(2) 0.1390(2) 1.17975(18) 0.0474(6) Uani 1 1 d
C4 C -0.02389(19) 0.1563(2) 1.08624(17) 0.0391(5) Uani 1 1 d
C5 C -0.1411(2) 0.1931(2) 1.0318(2) 0.0512(7) Uani 1 1 d
C6 C -0.1615(2) 0.2091(2) 0.9422(2) 0.0537(7) Uani 1 1 d
C7 C -0.06772(19) 0.1923(2) 0.89679(16) 0.0400(5) Uani 1 1 d
C8 C -0.0809(2) 0.2093(2) 0.80425(18) 0.0495(6) Uani 1 1 d
C9 C 0.0159(2) 0.1947(2) 0.76885(16) 0.0471(6) Uani 1 1 d
C10 C 0.1280(2) 0.1586(2) 0.82514(14) 0.0365(5) Uani 1 1 d
C11 C 0.04780(17) 0.15539(17) 0.94851(14) 0.0290(4) Uani 1 1 d
C12 C 0.06921(17) 0.13596(17) 1.04337(14) 0.0286(4) Uani 1 1 d
C13 C 0.21317(18) 0.44406(17) 0.92878(12) 0.0270(4) Uani 1 1 d
C14 C 0.10107(18) 0.5014(2) 0.90714(13) 0.0320(4) Uani 1 1 d
C15 C 0.04695(18) 0.53392(19) 0.81815(13) 0.0308(4) Uani 1 1 d
C16 C 0.10349(16) 0.50790(17) 0.75006(12) 0.0249(4) Uani 1 1 d
C17 C 0.21623(19) 0.4500(2) 0.77313(13) 0.0332(4) Uani 1 1 d
C18 C 0.2709(2) 0.4184(2) 0.86182(14) 0.0351(5) Uani 1 1 d
H1 H 0.2901 0.0553 1.2078 0.080 Uiso 1 1 d
H2 H 0.1405 0.0905 1.2912 0.080 Uiso 1 1 d
H3 H -0.0526 0.1586 1.2081 0.080 Uiso 1 1 d
H4 H -0.2013 0.2092 1.0657 0.080 Uiso 1 1 d
H5 H -0.2385 0.2303 0.9059 0.080 Uiso 1 1 d
H6 H -0.1579 0.2293 0.7687 0.080 Uiso 1 1 d
H7 H 0.0128 0.2017 0.7059 0.080 Uiso 1 1 d
H8 H 0.2013 0.1457 0.8009 0.080 Uiso 1 1 d
H9 H 0.0652 0.5158 0.9521 0.080 Uiso 1 1 d
H10 H -0.0276 0.5771 0.8031 0.080 Uiso 1 1 d
H11 H 0.2571 0.4290 0.7275 0.080 Uiso 1 1 d
H12 H 0.3473 0.3702 0.8797 0.080 Uiso 1 1 d
H13 H -0.0379 0.7065 0.5809 0.080 Uiso 1 1 d
H14 H 0.4873 0.7009 0.9684 0.080 Uiso 1 1 d
H15 H 0.4135 0.6319 1.0094 0.080 Uiso 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O4 Cu1 O6 94.41(6) 4_666 2_546
O4 Cu1 N1 91.69(7) 4_666 .
O6 Cu1 N1 161.49(7) 2_546 .
O4 Cu1 N2 173.31(7) 4_666 .
O6 Cu1 N2 92.07(7) 2_546 .
N1 Cu1 N2 81.63(7) . .
O4 Cu1 O1 89.10(7) 4_666 .
O6 Cu1 O1 108.61(7) 2_546 .
N1 Cu1 O1 88.93(6) . .
N2 Cu1 O1 90.41(6) . .
O3 S1 O2 114.80(11) . .
O3 S1 O1 113.21(10) . .
O2 S1 O1 109.83(10) . .
O3 S1 C13 107.36(10) . .
O2 S1 C13 105.31(9) . .
O1 S1 C13 105.56(9) . .
O4 P1 O6 116.27(10) . .
O4 P1 O5 110.94(12) . .
O6 P1 O5 111.49(11) . .
O4 P1 C16 105.88(9) . .
O6 P1 C16 107.65(9) . .
O5 P1 C16 103.62(9) . .
C1 N1 C12 118.32(18) . .
C1 N1 Cu1 128.66(15) . .
C12 N1 Cu1 112.92(13) . .
C10 N2 C11 118.09(17) . .
C10 N2 Cu1 129.21(14) . .
C11 N2 Cu1 112.64(13) . .
S1 O1 Cu1 139.13(9) . .
P1 O4 Cu1 143.53(11) . 4_565
P1 O5 H13 112.4 . .
P1 O6 Cu1 152.49(12) . 2_556
H14 O7 H15 102.5 . .
N1 C1 C2 121.9(2) . .
N1 C1 H1 117.7 . .
C2 C1 H1 120.3 . .
C3 C2 C1 119.5(2) . .
C3 C2 H2 119.3 . .
C1 C2 H2 121.2 . .
C2 C3 C4 120.3(2) . .
C2 C3 H3 123.5 . .
C4 C3 H3 116.2 . .
C3 C4 C12 116.5(2) . .
C3 C4 C5 125.2(2) . .
C12 C4 C5 118.3(2) . .
C6 C5 C4 121.1(2) . .
C6 C5 H4 124.1 . .
C4 C5 H4 114.6 . .
C5 C6 C7 121.9(2) . .
C5 C6 H5 121.6 . .
C7 C6 H5 116.4 . .
C8 C7 C11 116.5(2) . .
C8 C7 C6 125.4(2) . .
C11 C7 C6 118.0(2) . .
C9 C8 C7 120.4(2) . .
C9 C8 H6 122.2 . .
C7 C8 H6 117.4 . .
C8 C9 C10 119.4(2) . .
C8 C9 H7 124.9 . .
C10 C9 H7 115.6 . .
N2 C10 C9 122.3(2) . .
N2 C10 H8 116.3 . .
C9 C10 H8 121.5 . .
N2 C11 C7 123.26(19) . .
N2 C11 C12 116.52(17) . .
C7 C11 C12 120.22(19) . .
N1 C12 C4 123.5(2) . .
N1 C12 C11 116.20(17) . .
C4 C12 C11 120.33(19) . .
C18 C13 C14 120.17(18) . .
C18 C13 S1 119.31(15) . .
C14 C13 S1 120.49(15) . .
C13 C14 C15 119.84(17) . .
C13 C14 H9 118.1 . .
C15 C14 H9 122.1 . .
C14 C15 C16 120.61(18) . .
C14 C15 H10 120.5 . .
C16 C15 H10 118.8 . .
C15 C16 C17 118.72(17) . .
C15 C16 P1 121.64(14) . .
C17 C16 P1 119.60(14) . .
C18 C17 C16 120.82(18) . .
C18 C17 H11 118.3 . .
C16 C17 H11 120.9 . .
C17 C18 C13 119.84(19) . .
C17 C18 H12 122.8 . .
C13 C18 H12 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.9053(15) 4_666
Cu1 O6 1.9136(14) 2_546
Cu1 N1 2.0113(16) .
Cu1 N2 2.0146(16) .
Cu1 O1 2.3596(15) .
S1 O3 1.4356(17) .
S1 O2 1.4491(17) .
S1 O1 1.4653(15) .
S1 C13 1.7750(19) .
P1 O4 1.4867(15) .
P1 O6 1.4939(14) .
P1 O5 1.5510(18) .
P1 C16 1.7920(19) .
N1 C1 1.329(3) .
N1 C12 1.356(3) .
N2 C10 1.334(3) .
N2 C11 1.356(2) .
O4 Cu1 1.9053(15) 4_565
O5 H13 0.9132 .
O6 Cu1 1.9136(14) 2_556
O7 H14 0.8993 .
O7 H15 0.8989 .
C1 C2 1.404(3) .
C1 H1 0.9837 .
C2 C3 1.364(4) .
C2 H2 0.9947 .
C3 C4 1.398(3) .
C3 H3 0.9157 .
C4 C12 1.404(3) .
C4 C5 1.435(3) .
C5 C6 1.345(4) .
C5 H4 0.9790 .
C6 C7 1.431(4) .
C6 H5 0.9366 .
C7 C8 1.400(4) .
C7 C11 1.407(3) .
C8 C9 1.360(4) .
C8 H6 0.9294 .
C9 C10 1.398(3) .
C9 H7 0.9601 .
C10 H8 1.0092 .
C11 C12 1.427(3) .
C13 C18 1.386(3) .
C13 C14 1.387(3) .
C14 C15 1.390(3) .
C14 H9 0.9031 .
C15 C16 1.393(3) .
C15 H10 0.9493 .
C16 C17 1.396(3) .
C17 C18 1.384(3) .
C17 H11 0.9652 .
C18 H12 0.9970 .
