<i>catena</i>-Poly[bis(ethane-1,2-diammonium) [manganese(II)-di-μ-phosphato-κ^4^<i>O</i>:<i>O</i>']]: a one-dimensional manganese phosphate
Gaslain, Fabrice O. M.; Chippindale, Ann M.; Acta Crystallographica Section C 63 (2007) m537–m540; doi:10.1107/S0108270107048111

data_2016263
_publ_section_title
;
 <i>catena</i>-Poly[bis(ethane-1,2-diammonium)
 [manganese(II)-di-\m-phosphato-\k^4^<i>O</i>:<i>O</i>']]: a
 one-dimensional manganese phosphate
;
_journal_coeditor_code           HJ3053
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m537
_journal_page_last               m540
_journal_paper_doi               10.1107/S0108270107048111
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C2 H10 N2)2 [Mn (P O4)2]'
_chemical_formula_moiety         '2(C2 H10 N2 2+) Mn1 O8 P2 4-'
_chemical_formula_sum            'C4 H20 Mn N4 O8 P2'
_chemical_formula_weight         369.12
_chemical_name_systematic
;
catena-Poly[bis(ethane-1,2-diammonium)
[manganese(II)-di-\m-phosphato-\k^4^O:O']]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2363(5)
_cell_length_b                   8.5726(2)
_cell_length_c                   8.8689(2)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      0
_cell_volume                     1310.47(6)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2001)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Enraf--Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1724
_diffrn_reflns_theta_full        27.277
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_min         5.171
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764.000
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1167
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000864
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 1.64 -0.625 1.22
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0300
_refine_ls_wR_factor_gt          0.0261
_refine_ls_wR_factor_ref         0.0261
_reflns_number_gt                1167
_reflns_number_total             1477
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hj3053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_original_sg_symbol_Hall     '-P 2ab 2ac '
_cod_original_sg_symbol_H-M      'P c c n '
_cod_original_formula_sum        ' C4 H20 Mn1 N4 O8 P2 '
_cod_database_code               2016263
_cod_database_fobs_code          2016263