Structural similarities in 1D coordination polymers of alkaline earth diphosphinates
Costantino, Ferdinando; Gentili, Pier Luigi; Guerri, Annalisa; Ienco, Andrea; Midollini, Stefano; Oberhauser, Werner; Inorganica Chimica Acta 391 (2012) 150–157; doi:10.1016/j.ica.2012.05.024

data_1507919
_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       '\w 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/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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