A New Ammonium Manganese(II) Gallium Phosphate Hydrate: NH~4~[MnGa~2~(PO~4~)~3~(H~2~ O)~2~]
Chippindale, Ann M.; Cowley, Andrew R.; Bond, Andrew D.; Acta Crystallographica Section C 54 (1998) IUC9800061–; doi:10.1107/S0108270198099272

data_2007859
_publ_section_title
;
 A New Ammonium Manganese(II) Gallium Phosphate Hydrate:
 NH~4~[MnGa~2~(PO~4~)~3~(H~2~ O)~2~]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800061
_journal_paper_doi               10.1107/S0108270198099272
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'N H4 [Mn Ga2 (P O4)3 (H2 O1)2]'
_chemical_formula_moiety         ' Ga2 H4 Mn1 N1 O14 P3 '
_chemical_formula_sum            'Ga2 H4 Mn N O14 P3'
_chemical_formula_weight         529.32
_chemical_name_systematic
;
ammonium manganese (II) gallium phosphate dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.54(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.543(4)
_cell_length_b                   10.2302(15)
_cell_length_c                   8.894(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      43
_cell_measurement_theta_min      6
_cell_volume                     1168.3(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'RC93 (Watkin et al., 1994)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1270
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.98
_exptl_absorpt_correction_T_max  0.150
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.01
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1013.05
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1079
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 5.09 -0.860 4.12
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1079
_reflns_number_total             1190
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            qa0062.cif
_cod_data_source_block           qa0062
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1168.22
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' Ga2 H4 Mn1 N1 O14 P3 '
_cod_database_code               2007859