1,1,3,3-Tetramethylguanidinium dihydrogenorthophosphate
Criado, A.; Diánez, M.J.; Pérez-Garrido, S.; Fernandes, I. M. L.; Belsley, M.; de Matos Gomes, E.; Acta Crystallographica Section C 56 (2000) 888–889; doi:10.1107/S0108270100005187

data_2011144
_publ_section_title
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 1,1,3,3-Tetramethylguanidinium dihydrogenorthophosphate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              888
_journal_page_last               889
_journal_paper_doi               10.1107/S0108270100005187
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C5 H14 N3 + , H2 PO4 -'
_chemical_formula_sum            'C5 H16 N3 O4 P'
_chemical_formula_weight         213.18
_chemical_melting_point          493
_chemical_name_systematic
;
1,1,3,3-tetramethyl guanidinium phosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.225(3)
_cell_length_b                   10.9510(10)
_cell_length_c                   8.430(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1007.6(4)
_computing_cell_refinement
'SET4 (de Boer & Duissenberg, 1984) and CELDIM (CAD4, Retting, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XRAY76 System (Stewart et al., 1976)'
_computing_molecular_graphics    'PLATON (Spek, 1994)'
_computing_publication_material
'PARST (Nardelli, 1995) and  PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0131
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3777
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'flotation in bromobenzene and acetone'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .40
_refine_diff_density_max         .458
_refine_diff_density_min         -.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          .0403
_refine_ls_R_factor_obs          .0338
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.1114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1052
_refine_ls_wR_factor_obs         .1012
_reflns_number_observed          3257
_reflns_number_total             3777
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1466.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.1114P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.1114P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011144
_cod_database_fobs_code          2011144