Amine-Templated Unidimensional Phosphate‒Diphosphates of Gallium and Vanadium, [NH~3~CH~2~CH~2~NH~3~][M(H~2~PO~4~)(P~2~O~7~)] (M = Ga, V)
Chippindale, Ann M.; Chemistry of Materials 12 (2000) 818–822; doi:10.1021/cm990578b

data_4000029
_publ_contact_author_address
;
Chemical Crystallography Laboratory
9 Parks Road
OXFORD OX1 3PD
;
_publ_contact_author_email       ann.chippindale@chem.ox.ac.uk
_publ_contact_author_fax         '01865 272 699'
_publ_contact_author_name        'Chippindale, Ann M.'
_publ_contact_author_phone       '01865 270 824'
_publ_section_title
;
 Amine-Templated Unidimensional Phosphate--Diphosphates of Gallium and
 Vanadium, [NH~3~CH~2~CH~2~NH~3~][M(H~2~PO~4~)(P~2~O~7~)] (M = Ga, V)
;
_journal_coden_ASTM              CMATEX
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              818
_journal_page_last               822
_journal_paper_doi               10.1021/cm990578b
_journal_volume                  12
_journal_year                    2000
_chemical_compound_source        'solvothermal synthesis'
_chemical_formula_moiety         ' C2 H12 Ga1 P3 O11 N2 '
_chemical_formula_sum            'C2 H12 Ga N2 O11 P3'
_chemical_formula_weight         402.76
_chemical_melting_point          ?
_chemical_name_systematic
;
ethyldiammonium gallium dihydrogen phosphate diphosphate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             99-08-28
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 106.541(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   8.6139(4)
_cell_length_b                   14.929(1)
_cell_length_c                   9.3109(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      34
_cell_measurement_theta_min      16
_cell_volume                     1147.82
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics    Cameron
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '  Enraf-Nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2861
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        7.82
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.96
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' clear '
_exptl_crystal_density_diffrn    2.33
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             808.23
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.63
_refine_diff_density_min         -2.10
_refine_ls_abs_structure_details ' from Flack enantiopole 0.000'
_refine_ls_extinction_coef       13.1(15)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2049
_refine_ls_R_factor_obs          0.0439
_refine_ls_shift/esd_max         0.021976
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0503
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_observed          2049
_reflns_number_total             2116
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            cm990578b.cif
_cod_data_source_block           CRYSTALS_cif
_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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 c 1 '
_cod_original_formula_sum        ' C2 H12 Ga1 P3 O11 N2 '
_cod_database_code               4000029