The first mixed-valence MnII,III gallium phosphate: synthesis and structural characterization of (C4H12N2)2Mn2Ga5(H2O)(PO4)8
Hsu, Kuei-Fang; Wang, Sue-Lein; Chemical Communications  (2000) 135–; doi:10.1039/a908334k

data_7110769
_publ_section_title
;
 The first mixed-valence MnII,III gallium phosphate: synthesis and
 structural characterization of (C4H12N2)2Mn2Ga5(H2O)(PO4)8
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              135
_journal_paper_doi               10.1039/a908334k
_journal_year                    2000
_chemical_formula_moiety         '(C4H12N2)2Mn2Ga5(H2O)(PO4)8 '
_chemical_formula_sum            'C8 H26 Ga5 Mn2 N4 O33 P8'
_chemical_formula_weight         1412.57
_chemical_name_systematic
; 
 piperazinum manganese gallium 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                89.480(1)
_cell_angle_beta                 86.249(1)
_cell_angle_gamma                72.419(1)
_cell_formula_units_Z            2
_cell_length_a                   9.1314(2)
_cell_length_b                   12.7496(1)
_cell_length_c                   14.7479(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.38
_cell_volume                     1633.17(5)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Brucker Smart-CCD diffractometer'
_diffrn_measurement_method       '\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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17240
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    5.337
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.6026
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The absorption correction was based on symmetry-equivalent reflections
 using the SADABS program. Sheldric, G. M. (1996). SADABS. Siemen Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       '\c = 0.0005(3)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001\cFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+1.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                5536
_reflns_number_total             7814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908334ksup1.cif
_cod_data_source_block           MnGaPO-3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110769