#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/79/1507919.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_1507919
loop_
_publ_author_name
'Costantino, Ferdinando'
'Gentili, Pier Luigi'
'Guerri, Annalisa'
'Ienco, Andrea'
'Midollini, Stefano'
'Oberhauser, Werner'
_publ_section_title
;
 Structural similarities in 1D coordination polymers of alkaline earth
 diphosphinates
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              150
_journal_page_last               157
_journal_paper_doi               10.1016/j.ica.2012.05.024
_journal_volume                  391
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H26 Mg O8 P4'
_chemical_formula_sum            'C26 H26 Mg O8 P4'
_chemical_formula_weight         614.66
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 127.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.954(6)
_cell_length_b                   5.3757(5)
_cell_length_c                   21.025(4)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1156
_cell_measurement_theta_min      4.2184
_cell_measurement_wavelength     0.71073
_cell_volume                     2697.0(13)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0275625724
_diffrn_orient_matrix_UB_12      0.011908557
_diffrn_orient_matrix_UB_13      0.0361626788
_diffrn_orient_matrix_UB_21      0.0112990397
_diffrn_orient_matrix_UB_22      -0.0381175989
_diffrn_orient_matrix_UB_23      -0.0199025204
_diffrn_orient_matrix_UB_31      0.0007703219
_diffrn_orient_matrix_UB_32      0.1259811524
_diffrn_orient_matrix_UB_33      -0.0095081024
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9936
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.95852
_exptl_absorpt_correction_T_min  0.89951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2126
_reflns_number_total             3220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-391-150-157-3.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1507919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_assembly
_atom_site_disorder_group
Mg1 Mg 0.25 -0.25 0.5 0.0159(2) Uani 1 2 d S . .
P1 P 0.19662(2) 0.24320(11) 0.37563(3) 0.01628(14) Uani 1 1 d . . .
P2 P 0.13897(2) 0.43787(11) 0.44541(3) 0.01951(15) Uani 1 1 d . A .
O1 O 0.20843(6) -0.0207(3) 0.40264(8) 0.0205(3) Uani 1 1 d . . .
O2 O 0.24078(5) 0.4368(3) 0.43001(8) 0.0178(3) Uani 1 1 d . . .
O3 O 0.15816(6) 0.2155(3) 0.50278(10) 0.0263(4) Uani 1 1 d . . .
H3 H 0.1860(10) 0.161(5) 0.5225(15) 0.032 Uiso 1 1 d . . .
O4 O 0.17440(6) 0.6651(3) 0.47810(8) 0.0201(3) Uani 1 1 d . . .
C1 C 0.13149(9) 0.3378(5) 0.35794(13) 0.0265(5) Uani 1 1 d . . .
H1A H 0.1067(10) 0.206(5) 0.3321(14) 0.032 Uiso 1 1 d . . .
H1B H 0.1158(10) 0.468(5) 0.3230(14) 0.032 Uiso 1 1 d . . .
C11 C 0.18234(8) 0.2590(4) 0.27965(11) 0.0176(4) Uani 1 1 d . . .
C12 C 0.15312(11) 0.0669(5) 0.22580(14) 0.0310(6) Uani 1 1 d . . .
H12 H 0.1395(10) -0.068(5) 0.2391(14) 0.037 Uiso 1 1 d . . .
C13 C 0.14266(12) 0.0710(5) 0.15186(14) 0.0395(7) Uani 1 1 d . . .
H13 H 0.1211(11) -0.057(5) 0.1160(15) 0.047 Uiso 1 1 d . . .
C14 C 0.16234(10) 0.2626(5) 0.13229(14) 0.0318(6) Uani 1 1 d . . .
H14 H 0.1588(10) 0.258(5) 0.0861(15) 0.038 Uiso 1 1 d . . .
C15 C 0.19140(10) 0.4548(5) 0.18548(14) 0.0293(6) Uani 1 1 d . . .
H15 H 0.2057(10) 0.590(5) 0.1743(14) 0.035 Uiso 1 1 d . . .
C16 C 0.20115(9) 0.4551(5) 0.25875(13) 0.0247(5) Uani 1 1 d . . .
H16 H 0.2188(10) 0.573(4) 0.2902(14) 0.03 Uiso 1 1 d . . .
C21 C 0.06937(8) 0.4928(4) 0.41489(13) 0.0229(5) Uani 1 1 d . . .
C24 C -0.03927(10) 0.5751(5) 0.36430(15) 0.0371(7) Uani 1 1 d . . .
H24 H -0.0759(11) 0.605(5) 0.3508(14) 0.044 Uiso 1 1 d . . .
C22 C 0.0396(2) 0.2897(13) 0.4186(5) 0.0305(15) Uani 0.509(8) 1 d P A 1
H22 H 0.054(2) 0.155(10) 0.434(3) 0.037 Uiso 0.509(8) 1 d P A 1
C23 C -0.0147(3) 0.3304(15) 0.3928(5) 0.0397(17) Uani 0.509(8) 1 d P A 1
H23 H -0.035(2) 0.186(11) 0.394(3) 0.048 Uiso 0.509(8) 1 d P A 1
C25 C -0.0081(2) 0.7549(13) 0.3697(5) 0.0396(18) Uani 0.509(8) 1 d P A 1
H25 H -0.020(2) 0.886(11) 0.355(3) 0.048 Uiso 0.509(8) 1 d P A 1
C26 C 0.0475(2) 0.7192(11) 0.3965(4) 0.0302(16) Uani 0.509(8) 1 d P A 1
H26 H 0.066(2) 0.857(10) 0.402(3) 0.036 Uiso 0.509(8) 1 d P A 1
C32 C 0.0497(2) 0.3974(16) 0.4499(4) 0.0285(16) Uani 0.491(8) 1 d P A 2
H32 H 0.072(2) 0.290(9) 0.498(3) 0.034 Uiso 0.491(8) 1 d P A 2
C33 C -0.0044(3) 0.4434(17) 0.4255(4) 0.0362(17) Uani 0.491(8) 1 d P A 2
H33 H -0.018(2) 0.372(10) 0.450(3) 0.043 Uiso 0.491(8) 1 d P A 2
C35 C -0.0226(2) 0.6964(11) 0.3194(5) 0.0364(17) Uani 0.491(8) 1 d P A 2
H35 H -0.049(2) 0.797(10) 0.271(3) 0.044 Uiso 0.491(8) 1 d P A 2
C36 C 0.0316(2) 0.6530(11) 0.3443(5) 0.0308(17) Uani 0.491(8) 1 d P A 2
H36 H 0.0458(19) 0.732(9) 0.309(3) 0.037 Uiso 0.491(8) 1 d P A 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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 Mg1 O1 179.9970(10) . 7_546
O1 Mg1 O4 89.31(6) . 1_545
O1 Mg1 O4 90.69(6) 7_546 1_545
O1 Mg1 O4 90.69(6) . 7_556
O1 Mg1 O4 89.31(6) 7_546 7_556
O4 Mg1 O4 179.9990(10) 1_545 7_556
O1 Mg1 O2 92.21(6) . 1_545
O1 Mg1 O2 87.79(6) 7_546 1_545
O4 Mg1 O2 90.25(6) 1_545 1_545
O4 Mg1 O2 89.75(6) 7_556 1_545
O1 Mg1 O2 87.79(6) . 7_556
O1 Mg1 O2 92.21(6) 7_546 7_556
O4 Mg1 O2 89.75(6) 1_545 7_556
O4 Mg1 O2 90.25(6) 7_556 7_556
O2 Mg1 O2 180.00(7) 1_545 7_556
O1 P1 O2 117.85(8) . .
O1 P1 C11 108.31(9) . .
O2 P1 C11 108.72(9) . .
O1 P1 C1 108.77(11) . .
O2 P1 C1 107.44(10) . .
C11 P1 C1 105.01(10) . .
O4 P2 O3 116.82(9) . .
O4 P2 C1 109.39(11) . .
O3 P2 C1 109.01(11) . .
O4 P2 C21 112.35(9) . .
O3 P2 C21 102.13(10) . .
C1 P2 C21 106.50(11) . .
P1 O1 Mg1 144.78(9) . .
P1 O2 Mg1 138.35(8) . 1_565
P2 O3 H3 121(2) . .
P2 O4 Mg1 131.54(8) . 1_565
P2 C1 P1 114.77(12) . .
P2 C1 H1A 112.9(14) . .
P1 C1 H1A 106.6(14) . .
P2 C1 H1B 106.2(15) . .
P1 C1 H1B 110.3(15) . .
H1A C1 H1B 106(2) . .
C12 C11 C16 119.0(2) . .
C12 C11 P1 119.19(17) . .
C16 C11 P1 121.76(16) . .
C11 C12 C13 120.5(2) . .
C11 C12 H12 119.9(14) . .
C13 C12 H12 119.6(14) . .
C14 C13 C12 120.1(2) . .
C14 C13 H13 121.8(15) . .
C12 C13 H13 118.0(15) . .
C13 C14 C15 119.8(2) . .
C13 C14 H14 120.6(16) . .
C15 C14 H14 119.5(16) . .
C14 C15 C16 120.6(2) . .
C14 C15 H15 122.3(15) . .
C16 C15 H15 117.1(15) . .
C15 C16 C11 120.0(2) . .
C15 C16 H16 119.3(16) . .
C11 C16 H16 120.7(16) . .
C26 C21 C22 119.9(4) . .
C22 C21 C36 111.9(3) . .
C32 C21 P2 124.1(3) . .
C26 C21 P2 121.2(3) . .
C22 C21 P2 118.6(3) . .
C36 C21 P2 118.1(2) . .
C33 C24 C25 102.6(5) . .
C25 C24 C23 118.7(4) . .
C33 C24 C35 120.6(4) . .
C23 C24 C35 112.7(4) . .
C33 C24 H24 118.8(15) . .
C25 C24 H24 122.0(16) . .
C23 C24 H24 118.3(16) . .
C35 C24 H24 120.4(15) . .
C23 C22 C21 118.5(5) . .
C23 C22 H22 120(4) . .
C21 C22 H22 121(4) . .
C23 C22 H32 107(2) . .
C21 C22 H32 93(2) . .
H22 C22 H32 72(4) . .
C22 C23 C24 119.1(5) . .
C22 C23 H23 117(3) . .
C24 C23 H23 124(3) . .
C22 C23 H33 113(2) . .
C24 C23 H33 86(3) . .
H23 C23 H33 75(3) . .
C24 C25 C26 123.0(5) . .
C24 C25 H25 120(4) . .
C26 C25 H25 117(4) . .
C21 C26 C25 119.9(5) . .
C21 C26 H26 125(3) . .
C25 C26 H26 115(3) . .
C21 C32 C33 123.3(5) . .
C21 C32 H22 96(2) . .
C33 C32 H22 109(2) . .
C21 C32 H32 123(3) . .
C33 C32 H32 113(3) . .
H22 C32 H32 66(3) . .
C24 C33 C32 122.0(5) . .
C24 C33 H23 98.7(19) . .
C32 C33 H23 104.0(19) . .
C24 C33 H33 116(3) . .
C32 C33 H33 122(3) . .
H23 C33 H33 62(4) . .
C36 C35 C24 117.3(5) . .
C36 C35 H25 106(3) . .
C24 C35 H25 84(3) . .
C36 C35 H35 121(3) . .
C24 C35 H35 121(3) . .
H25 C35 H35 83(4) . .
C35 C36 C21 119.0(5) . .
C35 C36 H26 104.5(18) . .
C21 C36 H26 83.1(19) . .
C35 C36 H36 120(2) . .
C21 C36 H36 121(2) . .
H26 C36 H36 85(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.0442(15) .
Mg1 O1 2.0443(15) 7_546
Mg1 O4 2.0707(14) 1_545
Mg1 O4 2.0707(14) 7_556
Mg1 O2 2.1411(13) 1_545
Mg1 O2 2.1412(13) 7_556
P1 O1 1.4890(15) .
P1 O2 1.5205(15) .
P1 C11 1.794(2) .
P1 C1 1.824(2) .
P2 O4 1.4862(15) .
P2 O3 1.5414(17) .
P2 C1 1.795(2) .
P2 C21 1.797(2) .
O2 Mg1 2.1412(13) 1_565
O3 H3 0.73(2) .
O4 Mg1 2.0707(14) 1_565
C1 H1A 0.93(2) .
C1 H1B 0.91(2) .
C11 C12 1.384(3) .
C11 C16 1.386(3) .
C12 C13 1.388(3) .
C12 H12 0.95(2) .
C13 C14 1.368(4) .
C13 H13 0.93(3) .
C14 C15 1.378(3) .
C14 H14 0.91(2) .
C15 C16 1.384(3) .
C15 H15 0.94(2) .
C16 H16 0.84(2) .
C21 C32 1.295(6) .
C21 C26 1.325(6) .
C21 C22 1.440(6) .
C21 C36 1.481(6) .
C24 C33 1.274(7) .
C24 C25 1.301(7) .
C24 C23 1.448(8) .
C24 C35 1.462(8) .
C24 H24 0.97(2) .
C22 C23 1.388(8) .
C22 H22 0.80(5) .
C23 H23 0.99(6) .
C25 C26 1.410(7) .
C25 H25 0.77(6) .
C26 H26 0.89(5) .
C32 C33 1.394(8) .
C32 H32 1.00(5) .
C33 H33 0.89(5) .
C35 C36 1.392(7) .
C35 H35 0.99(5) .
C36 H36 1.14(5) .
