#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:25:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180338 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/07/7200736.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_7200736
loop_
_publ_author_name
'Li, Jin-Tang'
'Keene, Tony D.'
'Cao, Deng-Ke'
'Decurtins, Silvio'
'Zheng, Li-Min'
_publ_section_title
;
 [M(OOCC6H4PO3H)(H2O)] (M(II) = Mn, Co, Ni): layered metal phosphonates
 showing variable magnetic behavior
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1255
_journal_paper_doi               10.1039/b820935a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C7 H7 Ni O6 P'
_chemical_formula_sum            'C7 H7 Ni O6 P'
_chemical_formula_weight         276.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   8.950(3)
_cell_length_b                   8.558(3)
_cell_length_c                   22.461(7)
_cell_measurement_temperature    273(2)
_cell_volume                     1720.4(10)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9583
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+2.1396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1836
_reflns_number_total             2066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820935a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1720.4(9)
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7200736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.62600(5) 0.37451(5) 0.49221(2) 0.01376(17) Uani 1 1 d . . .
P1 P 0.37409(8) 0.29530(10) 0.58596(4) 0.0128(2) Uani 1 1 d . . .
O1 O 0.6389(3) 0.1527(3) 0.51977(12) 0.0186(5) Uani 1 1 d . . .
O2 O 0.7387(3) -0.0571(3) 0.56071(11) 0.0193(5) Uani 1 1 d . . .
O3 O 0.4344(2) 0.4047(3) 0.53885(10) 0.0141(5) Uani 1 1 d . . .
O4 O 0.3016(2) 0.1465(3) 0.56422(11) 0.0152(5) Uani 1 1 d . . .
O5 O 0.2551(3) 0.3903(3) 0.62298(12) 0.0205(6) Uani 1 1 d . . .
H1 H 0.2308 0.4688 0.6044 0.025 Uiso 1 1 calc R . .
O1W O 0.4936(3) 0.2865(3) 0.42116(11) 0.0230(6) Uani 1 1 d . . .
H1B H 0.4112 0.2355 0.4292 0.028 Uiso 1 1 d R . .
H1A H 0.5517 0.2315 0.3970 0.028 Uiso 1 1 d R . .
C1 C 0.6693(3) 0.0707(4) 0.56410(15) 0.0142(6) Uani 1 1 d . . .
C2 C 0.6276(4) 0.1261(4) 0.62610(16) 0.0166(7) Uani 1 1 d . . .
C3 C 0.7154(4) 0.0701(5) 0.67195(17) 0.0247(8) Uani 1 1 d . . .
H3 H 0.7898 -0.0025 0.6636 0.030 Uiso 1 1 calc R . .
C4 C 0.6950(5) 0.1197(5) 0.73007(18) 0.0288(9) Uani 1 1 d . . .
H4 H 0.7552 0.0806 0.7604 0.035 Uiso 1 1 calc R . .
C5 C 0.5847(5) 0.2277(5) 0.74281(17) 0.0287(9) Uani 1 1 d . . .
H5 H 0.5718 0.2635 0.7816 0.034 Uiso 1 1 calc R . .
C6 C 0.4938(4) 0.2823(4) 0.69764(16) 0.0236(8) Uani 1 1 d . . .
H6 H 0.4184 0.3533 0.7066 0.028 Uiso 1 1 calc R . .
C7 C 0.5127(3) 0.2331(4) 0.63896(15) 0.0149(6) Uani 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'
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
O1 Ni1 O4 93.70(10) . 4_556 ?
O1 Ni1 O3 90.56(10) . . ?
O4 Ni1 O3 172.24(10) 4_556 . ?
O1 Ni1 O2 90.26(10) . 8_765 ?
O4 Ni1 O2 92.11(10) 4_556 8_765 ?
O3 Ni1 O2 94.35(10) . 8_765 ?
O1 Ni1 O3 168.09(10) . 5_666 ?
O4 Ni1 O3 94.14(9) 4_556 5_666 ?
O3 Ni1 O3 80.68(10) . 5_666 ?
O2 Ni1 O3 98.40(10) 8_765 5_666 ?
O1 Ni1 O1W 85.89(10) . . ?
O4 Ni1 O1W 86.06(10) 4_556 . ?
O3 Ni1 O1W 87.79(10) . . ?
O2 Ni1 O1W 175.61(10) 8_765 . ?
O3 Ni1 O1W 85.72(10) 5_666 . ?
O4 P1 O3 116.68(14) . . ?
O4 P1 O5 108.37(14) . . ?
O3 P1 O5 106.90(13) . . ?
O4 P1 C7 105.11(14) . . ?
O3 P1 C7 113.57(14) . . ?
O5 P1 C7 105.62(15) . . ?
C1 O1 Ni1 142.5(2) . . ?
C1 O2 Ni1 125.9(2) . 8_755 ?
P1 O3 Ni1 125.79(13) . . ?
P1 O3 Ni1 134.62(14) . 5_666 ?
Ni1 O3 Ni1 99.32(10) . 5_666 ?
P1 O4 Ni1 127.61(13) . 4_456 ?
P1 O5 H1 109.5 . . ?
Ni1 O1W H1B 119.4 . . ?
Ni1 O1W H1A 108.7 . . ?
H1B O1W H1A 110.8 . . ?
O1 C1 O2 123.2(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 C2 116.6(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 115.8(3) . . ?
C7 C2 C1 124.8(3) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 P1 116.9(3) . . ?
C2 C7 P1 124.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.000(3) . ?
Ni1 O4 2.027(2) 4_556 ?
Ni1 O3 2.026(2) . ?
Ni1 O2 2.043(2) 8_765 ?
Ni1 O3 2.086(2) 5_666 ?
Ni1 O1W 2.126(3) . ?
P1 O4 1.510(2) . ?
P1 O3 1.512(2) . ?
P1 O5 1.577(2) . ?
P1 C7 1.800(3) . ?
O1 C1 1.248(4) . ?
O2 C1 1.260(4) . ?
O2 Ni1 2.043(2) 8_755 ?
O3 Ni1 2.086(2) 5_666 ?
O4 Ni1 2.027(2) 4_456 ?
O5 H1 0.8200 . ?
O1W H1B 0.8758 . ?
O1W H1A 0.8877 . ?
C1 C2 1.518(5) . ?
C2 C3 1.381(5) . ?
C2 C7 1.407(4) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O5 0.89 2.15 2.959(4) 152.0 4_556
O1W H1B O2 0.88 2.04 2.888(3) 161.3 5_656
O5 H1 O4 0.82 1.79 2.609(3) 173.8 8_665
