Heptamagnesium bis(phosphate) tetrakis(hydrogen phosphate) with strong hydrogen bonds: Mg~7~(PO~4~)~2~(HPO~4~)~4~
Assani, Abderrazzak; Saadi, Mohamed; Zriouil, Mohammed; El Ammari, Lahcen; Acta Crystallographica, Section E 67 (2011) i52–i52; doi:10.1107/S1600536811036361

data_2230979
_publ_contact_author_address
;
Laboratoire de Chimie du Solide Appliqu\'ee,
Facult\'e des Sciences, Universit\'e Mohammed V-Agdal
Avenue Ibn Battouta, B.P. 1014, Rabat, Maroc
;
_publ_contact_author_email       abder_assani@yahoo.fr
_publ_contact_author_fax         '212 537 77 54 40'
_publ_contact_author_name        'Abderrazzak  Assani'
_publ_contact_author_phone       '212 537 77 54 40'
_publ_section_title
;
 Heptamagnesium bis(phosphate) tetrakis(hydrogen phosphate) with strong
 hydrogen bonds: Mg~7~(PO~4~)~2~(HPO~4~)~4~
;
_journal_coeditor_code           BT5638
_journal_date_accepted           2011-09-06
_journal_date_recd_electronic    2011-09-05
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i52
_journal_page_last               i52
_journal_paper_category          QI
_journal_paper_doi               10.1107/S1600536811036361
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Mg7 (P O4)2 (H P O4)4'
_chemical_formula_structural     'Mg7 (P O4)2 (P O3 OH)4'
_chemical_formula_sum            'H4 Mg7 O24 P6'
_chemical_formula_weight         744.02
_chemical_name_common            'magnesium hydrogen phosphate'
_chemical_name_systematic
;
Heptamagnesium bis(phosphate) tetrakis(hydrogen phosphate)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.442(3)
_cell_angle_beta                 108.505(5)
_cell_angle_gamma                101.189(8)
_cell_formula_units_Z            1
_cell_length_a                   6.4204(5)
_cell_length_b                   7.8489(4)
_cell_length_c                   9.4315(5)
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.42
_cell_volume                     416.70(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX Diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9421
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0325P)^2^+0.6237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                1715
_reflns_number_total             1923
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5638.cif
_cod_data_source_block           I
_cod_original_cell_volume        416.70(4)
_cod_database_code               2230979
_cod_database_fobs_code          2230979