<i>catena</i>-Poly[[[tetrakis(dimethylformamide-κ<i>O</i>)magnesium(II)]-μ-diphenylphosphato-κ^2^<i>O</i>:<i>O</i>'] trifluoromethanesulfonate]
Adams, Harry; Rolfe, Alan; Jones, Simon; Acta Crystallographica Section E 61 (2005) m1251–m1252; doi:10.1107/S1600536805016880

data_2206187
_publ_section_title
;<i>catena</i>-Poly[[[tetrakis(dimethylformamide-\k<i>O</i>)magnesium(II)]-\m-diphenylphosphato-\k^2^<i>O</i>:<i>O</i>']
 trifluoromethanesulfonate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1251
_journal_page_last               m1252
_journal_paper_doi               10.1107/S1600536805016880
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mg (C12 H10 O4 P) (C3 H7 N O)4] (C F3 O3 S)'
_chemical_formula_moiety         'C24 H38 Mg N4 O8 P, C F3 O3 S'
_chemical_formula_sum            'C25 H38 F3 Mg N4 O11 P S'
_chemical_formula_weight         714.93
_chemical_name_systematic
;
catena-Poly[[[tetrakis(dimethylformamide-\kO)magnesium(II)]-\m-
diphenylphosphato-\k^2^O:O'] trifluoromethanesulfonate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.865(3)
_cell_angle_beta                 104.109(3)
_cell_angle_gamma                100.969(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2645(19)
_cell_length_b                   11.4907(19)
_cell_length_c                   13.665(2)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.619
_cell_measurement_theta_min      7.257
_cell_volume                     1663.4(5)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0452
_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/[\s^2^(Fo^2^)+(0.0484P)^2^+1.6348P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4183
_reflns_number_total             5729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6205.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2206187
_cod_database_fobs_code          2206187