Chromate de 2,2-diméthylpropylènediammonium
Chebbi, Hammouda; Hajem, Amen Allah; Driss, Ahmed; Acta Crystallographica Section C 56 (2000) e333–e334; doi:10.1107/S0108270100009677

data_2011241
_publ_section_title
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 Chromate de 2,2-dim\'ethylpropyl\`enediammonium
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e333
_journal_page_last               e334
_journal_paper_doi               10.1107/S0108270100009677
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C5 H16 N2) [Cr O4]'
_chemical_formula_moiety         'C5 H16 N2 2+, Cr O4 2-'
_chemical_formula_sum            'C5 H16 Cr N2 O4'
_chemical_formula_weight         220.20
_chemical_name_systematic
;
2,2-dimethyl-1,3-propanediammonium chromate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.920(10)
_cell_angle_beta                 93.200(10)
_cell_angle_gamma                109.060(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0820(10)
_cell_length_b                   9.789(2)
_cell_length_c                   5.741(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.16
_cell_volume                     460.6(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macicek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  CAD-4
_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  .018
_diffrn_reflns_av_sigmaI/netI    .0415
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1984
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  .644
_exptl_absorpt_correction_T_min  .463
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plaquette
_exptl_crystal_F_000             232
_exptl_crystal_size_max          .90
_exptl_crystal_size_mid          .54
_exptl_crystal_size_min          .36
_refine_diff_density_max         .314
_refine_diff_density_min         -.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.3143P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                1477
_reflns_number_total             1795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0286.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^)+(0.0339P)^2^+0.3143P] 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^)+(0.0339P)^2^+0.3143P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2011241
_cod_database_fobs_code          2011241