#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215030.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_7215030
loop_
_publ_author_name
'Liu, Mei-Juan'
'Cao, Deng-Ke'
'Liu, Bin'
'Li, Yi-Zhi'
'Huang, Jian'
'Zheng, Li-Min'
_publ_section_title
;
 Cobalt and copper phosphinates based on N-(phosphinomethyl)iminodiacetic
 acid: supramolecular layered structures and magnetic properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4699
_journal_paper_doi               10.1039/c2ce00026a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C10 H22 Cu3 N2 O16 P2'
_chemical_formula_weight         678.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            2
_cell_length_a                   6.7050(17)
_cell_length_b                   11.2932(11)
_cell_length_c                   16.3878(19)
_cell_measurement_reflns_used    1620
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.48
_cell_volume                     1240.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6122
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  0.5832
_exptl_absorpt_correction_T_min  0.5134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0356
_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)+(0.0400P)²+1.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                1109
_reflns_number_total             1288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00026a.txt
_cod_data_source_block           2110225b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      'Pnma '
_cod_database_code               7215030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_group
C1 C 0.4661(7) 0.2500 0.4421(3) 0.0462(11) Uani 1 2 d S .
H1A H 0.4269 0.1705 0.4552 0.055 Uiso 0.50 1 d PR .
H1B H 0.4286 0.2980 0.4879 0.055 Uiso 0.50 1 d PR .
C2 C 0.7649(5) 0.1394(3) 0.4770(2) 0.0396(7) Uani 1 1 d . .
H2A H 0.8974 0.1559 0.4978 0.048 Uiso 1 1 calc R .
H2B H 0.6821 0.1150 0.5226 0.048 Uiso 1 1 calc R .
C3 C 0.7763(4) 0.0407(3) 0.41600(18) 0.0355(7) Uani 1 1 d . .
Cu1 Cu 0.80437(8) 0.2500 0.32690(3) 0.03627(19) Uani 1 2 d S .
Cu2 Cu 0.93476(17) 0.2500 0.74158(7) 0.0401(3) Uani 0.50 2 d SP .
N1 N 0.6798(5) 0.2500 0.4400(2) 0.0400(9) Uani 1 2 d S .
O1 O 0.1180(4) 0.2500 0.37762(16) 0.0350(6) Uani 1 2 d S .
O2 O 0.4153(4) 0.2500 0.28227(17) 0.0391(7) Uani 1 2 d S .
O3 O 0.7816(3) 0.07467(19) 0.34153(12) 0.0354(5) Uani 1 1 d . .
O4 O 0.7760(3) -0.0624(2) 0.43965(13) 0.0415(5) Uani 1 1 d . .
O1W O 0.9350(6) 0.0662(4) 0.7396(3) 0.0378(9) Uani 0.50 1 d P .
H1X H 0.9274 0.0366 0.7944 0.045 Uiso 0.50 1 d PR .
H1Y H 1.0555 0.0383 0.7144 0.045 Uiso 0.50 1 d PR .
O2W O 0.6732(9) 0.2500 0.6733(4) 0.0477(16) Uani 0.50 2 d SP 1
H2WA H 0.6682 0.1887 0.6433 0.057 Uiso 0.25 1 d PR 1
H2WB H 0.6682 0.3113 0.6433 0.057 Uiso 0.25 1 d PR 1
O3W O 1.1706(10) 0.2500 0.6550(4) 0.0428(15) Uani 0.50 2 d SP .
H3X H 1.1719 0.3118 0.6254 0.051 Uiso 0.25 1 d PR .
H3Y H 1.1719 0.1882 0.6254 0.051 Uiso 0.25 1 d PR .
P1 P 0.3188(2) 0.29368(14) 0.36316(10) 0.0352(4) Uani 0.50 1 d P .
H1 H 0.3148 0.3786 0.3624 0.042 Uiso 0.50 1 d 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'
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
N1 C1 P1 124.2(3) . .
N1 C1 P1 124.2(3) . 7_565
P1 C1 P1 33.73(15) . 7_565
N1 C1 H1A 106.2 . .
P1 C1 H1A 106.4 . .
P1 C1 H1A 74.9 7_565 .
N1 C1 H1B 106.3 . .
P1 C1 H1B 106.2 . .
P1 C1 H1B 127.4 7_565 .
H1A C1 H1B 106.4 . .
C3 C2 N1 111.6(3) . .
C3 C2 H2A 109.3 . .
N1 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
N1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
O4 C3 O3 125.8(3) . .
O4 C3 C2 119.7(3) . .
O3 C3 C2 114.5(3) . .
O2 Cu1 O3 98.05(6) 6_656 .
O2 Cu1 O3 98.05(6) 6_656 7_565
O3 Cu1 O3 163.66(11) . 7_565
O2 Cu1 N1 178.31(14) 6_656 .
O3 Cu1 N1 81.92(6) . .
O3 Cu1 N1 81.92(6) 7_565 .
O2 Cu1 O1 89.00(11) 6_656 1_655
O3 Cu1 O1 91.54(6) . 1_655
O3 Cu1 O1 91.54(6) 7_565 1_655
N1 Cu1 O1 92.69(13) . 1_655
O2 Cu1 O2 96.91(7) 6_656 .
O3 Cu1 O2 87.64(6) . .
O3 Cu1 O2 87.64(6) 7_565 .
N1 Cu1 O2 81.41(12) . .
O1 Cu1 O2 174.09(9) 1_655 .
O1W Cu2 O1W 178.2(2) . 7_565
O1W Cu2 O2W 89.56(12) . .
O1W Cu2 O2W 89.56(12) 7_565 .
O1W Cu2 O2W 90.56(12) . 6_657
O1W Cu2 O2W 90.56(12) 7_565 6_657
O2W Cu2 O2W 171.4(2) . 6_657
O1W Cu2 O3W 89.36(11) . .
O1W Cu2 O3W 89.36(11) 7_565 .
O2W Cu2 O3W 105.6(3) . .
O2W Cu2 O3W 83.0(3) 6_657 .
O1W Cu2 O3W 90.66(11) . 6_557
O1W Cu2 O3W 90.66(11) 7_565 6_557
O2W Cu2 O3W 76.3(2) . 6_557
O2W Cu2 O3W 95.2(2) 6_657 6_557
O3W Cu2 O3W 178.2(2) . 6_557
C1 N1 C2 111.7(2) . .
C1 N1 C2 111.7(2) . 7_565
C2 N1 C2 112.6(3) . 7_565
C1 N1 Cu1 115.6(3) . .
C2 N1 Cu1 102.28(19) . .
C2 N1 Cu1 102.28(19) 7_565 .
P1 O1 P1 39.69(15) . 7_565
P1 O1 Cu1 143.28(16) . 1_455
P1 O1 Cu1 143.28(16) 7_565 1_455
P1 O2 P1 36.98(14) 7_565 .
P1 O2 Cu1 128.86(18) 7_565 6_556
P1 O2 Cu1 128.86(18) . 6_556
P1 O2 Cu1 99.81(14) 7_565 .
P1 O2 Cu1 99.81(14) . .
Cu1 O2 Cu1 128.23(13) 6_556 .
C3 O3 Cu1 114.40(19) . .
Cu2 O1W H1X 109.4 . .
Cu2 O1W H1Y 109.6 . .
H1X O1W H1Y 109.5 . .
Cu2 O2W Cu2 106.4(3) . 6_557
Cu2 O2W H2WA 110.1 . .
Cu2 O2W H2WA 110.6 6_557 .
Cu2 O2W H2WB 110.1 . .
Cu2 O2W H2WB 110.6 6_557 .
H2WA O2W H2WB 109.1 . .
Cu2 O3W H3X 112.9 . .
Cu2 O3W H3Y 112.9 . .
H3X O3W H3Y 110.3 . .
P1 P1 O1 70.16(7) 7_565 .
P1 P1 O2 71.51(7) 7_565 .
O1 P1 O2 114.62(16) . .
P1 P1 C1 73.14(7) 7_565 .
O1 P1 C1 108.4(2) . .
O2 P1 C1 108.34(19) . .
P1 P1 H1 178.2 7_565 .
O1 P1 H1 108.4 . .
O2 P1 H1 108.5 . .
C1 P1 H1 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.433(6) .
C1 P1 1.700(5) .
C1 P1 1.700(5) 7_565
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C2 C3 1.500(4) .
C2 N1 1.501(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O4 1.227(4) .
C3 O3 1.280(4) .
Cu1 O2 1.937(3) 6_656
Cu1 O3 2.000(2) .
Cu1 O3 2.000(2) 7_565
Cu1 N1 2.033(4) .
Cu1 O1 2.261(3) 1_655
Cu1 O2 2.710(3) .
Cu2 O1W 2.076(4) .
Cu2 O1W 2.076(4) 7_565
Cu2 O2W 2.080(6) .
Cu2 O2W 2.122(7) 6_657
Cu2 O3W 2.125(6) .
Cu2 O3W 2.451(7) 6_557
N1 C2 1.501(4) 7_565
O1 P1 1.453(3) .
O1 P1 1.453(3) 7_565
O1 Cu1 2.261(3) 1_455
O2 P1 1.555(3) 7_565
O2 P1 1.555(3) .
O2 Cu1 1.937(3) 6_556
O1W H1X 0.9602 .
O1W H1Y 0.9601 .
O2W Cu2 2.122(7) 6_557
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3X 0.8500 .
O3W H3Y 0.8500 .
P1 P1 0.987(3) 7_565
P1 H1 0.9599 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C2 C3 O4 -155.3(3) . .
N1 C2 C3 O3 23.3(4) . .
P1 C1 N1 C2 -137.0(2) . .
P1 C1 N1 C2 -95.9(3) 7_565 .
P1 C1 N1 C2 95.9(3) . 7_565
P1 C1 N1 C2 137.0(2) 7_565 7_565
P1 C1 N1 Cu1 -20.54(14) . .
P1 C1 N1 Cu1 20.54(14) 7_565 .
C3 C2 N1 C1 85.4(4) . .
C3 C2 N1 C2 -147.9(2) . 7_565
C3 C2 N1 Cu1 -38.9(3) . .
O2 Cu1 N1 C1 0.016(16) 6_656 .
O3 Cu1 N1 C1 -88.82(6) . .
O3 Cu1 N1 C1 88.82(6) 7_565 .
O1 Cu1 N1 C1 180.0 1_655 .
O2 Cu1 N1 C1 0.0 . .
O2 Cu1 N1 C2 121.7(2) 6_656 .
O3 Cu1 N1 C2 32.81(19) . .
O3 Cu1 N1 C2 -149.5(2) 7_565 .
O1 Cu1 N1 C2 -58.37(19) 1_655 .
O2 Cu1 N1 C2 121.63(19) . .
O2 Cu1 N1 C2 -121.6(2) 6_656 7_565
O3 Cu1 N1 C2 149.5(2) . 7_565
O3 Cu1 N1 C2 -32.81(19) 7_565 7_565
O1 Cu1 N1 C2 58.37(19) 1_655 7_565
O2 Cu1 N1 C2 -121.63(19) . 7_565
O2 Cu1 O2 P1 161.22(7) 6_656 7_565
O3 Cu1 O2 P1 63.40(9) . 7_565
O3 Cu1 O2 P1 -100.95(9) 7_565 7_565
N1 Cu1 O2 P1 -18.78(7) . 7_565
O1 Cu1 O2 P1 -18.78(7) 1_655 7_565
O2 Cu1 O2 P1 -161.22(7) 6_656 .
O3 Cu1 O2 P1 100.95(9) . .
O3 Cu1 O2 P1 -63.40(9) 7_565 .
N1 Cu1 O2 P1 18.78(7) . .
O1 Cu1 O2 P1 18.77(7) 1_655 .
O2 Cu1 O2 Cu1 0.0 6_656 6_556
O3 Cu1 O2 Cu1 -97.82(6) . 6_556
O3 Cu1 O2 Cu1 97.82(6) 7_565 6_556
N1 Cu1 O2 Cu1 180.0 . 6_556
O1 Cu1 O2 Cu1 179.995(2) 1_655 6_556
O4 C3 O3 Cu1 -174.9(3) . .
C2 C3 O3 Cu1 6.6(3) . .
O2 Cu1 O3 C3 157.6(2) 6_656 .
O3 Cu1 O3 C3 -32.4(6) 7_565 .
N1 Cu1 O3 C3 -24.1(2) . .
O1 Cu1 O3 C3 68.4(2) 1_655 .
O2 Cu1 O3 C3 -105.8(2) . .
O1W Cu2 O2W Cu2 90.79(11) . 6_557
O1W Cu2 O2W Cu2 -90.79(11) 7_565 6_557
O2W Cu2 O2W Cu2 -0.003(8) 6_657 6_557
O3W Cu2 O2W Cu2 180.0 . 6_557
O3W Cu2 O2W Cu2 0.0 6_557 6_557
Cu1 O1 P1 P1 -118.9(2) 1_455 7_565
P1 O1 P1 O2 57.57(15) 7_565 .
Cu1 O1 P1 O2 -61.4(2) 1_455 .
P1 O1 P1 C1 -63.57(14) 7_565 .
Cu1 O1 P1 C1 177.49(16) 1_455 .
Cu1 O2 P1 P1 105.63(12) 6_556 7_565
Cu1 O2 P1 P1 -93.31(5) . 7_565
P1 O2 P1 O1 -56.84(15) 7_565 .
Cu1 O2 P1 O1 48.79(17) 6_556 .
Cu1 O2 P1 O1 -150.16(12) . .
P1 O2 P1 C1 64.33(14) 7_565 .
Cu1 O2 P1 C1 169.97(12) 6_556 .
Cu1 O2 P1 C1 -28.98(13) . .
N1 C1 P1 P1 101.90(17) . 7_565
N1 C1 P1 O1 163.56(14) . .
P1 C1 P1 O1 61.67(13) 7_565 .
N1 C1 P1 O2 38.62(19) . .
P1 C1 P1 O2 -63.28(13) 7_565 .
