Diisopropylammonium diphenylmethylnitronate at 200K
Sievert, M.; Nagel, N.; Bock, H.; Dienelt, R.; Acta Crystallographica Section C Crystal Structure Communications 55 (1999) 1147–; doi:10.1107/S0108270199003054

data_2021873
_publ_section_title
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 Diisopropylammonium diphenylmethylnitronate at 200K
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_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              1147
_journal_paper_doi               10.1107/S0108270199003054
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H16 N +, C13 H10 NO2 -'
_chemical_formula_sum            'C19 H26 N2 O2'
_chemical_formula_weight         314.42
_chemical_name_systematic
;
Diisopropylammonium-Diphenylmethylnitronate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.940(10)
_cell_angle_beta                 79.010(10)
_cell_angle_gamma                67.410(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1980(10)
_cell_length_b                   10.5590(10)
_cell_length_c                   10.5930(10)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     884.78(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Sheldrick, 1990)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\w/\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3538
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.150
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.2790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1142
_refine_ls_wR_factor_obs         0.0965
_reflns_number_observed          2305
_reflns_number_total             3307
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1289sup1.cif
_cod_data_source_block           neu171
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.2790P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w =
1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.2790P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_original_cell_volume        884.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2021873