2,3-Dihydro-2-methyl-2-indenylmethylammonium chloride
Barnes, John C.; Paton, John D.; Rae, Duncan; Cairns, James; Redpath, James; Acta Crystallographica Section C 50 (1994) 728–729; doi:10.1107/S0108270193011254

data_2009718
_publ_section_title
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 2,3-Dihydro-2-methyl-2-indenylmethylammonium chloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              728
_journal_page_last               729
_journal_paper_doi               10.1107/S0108270193011254
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C11 H16 N 1+ , Cl 1-'
_chemical_formula_structural     'C~9~H~8~(CH~3~)CH~2~NH~3~^+^ Cl^-^'
_chemical_formula_sum            'C11 H16 Cl N'
_chemical_formula_weight         197.70
_chemical_melting_point          502.65
_chemical_name_common            ORG9768
_chemical_name_systematic
;
2,3-Dihydro-2-methyl-2-indenylmethylammonium chloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.151(2)
_cell_length_b                   29.244(4)
_cell_length_c                   6.666(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     2173.8(8)
_computing_cell_refinement       'local program'
_computing_data_collection       'Stoe Stadi diffractometer control'
_computing_data_reduction        'SHELX76 (Sheldrick, 1976)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1990,92)'
_computing_publication_material  'SHELXL92 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Stadi 2 2-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2078
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.379
_refine_ls_goodness_of_fit_obs   1.393
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.379
_refine_ls_restrained_S_obs      1.393
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_obs          0.0612
_refine_ls_shift/esd_max         -0.310
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.1000P)^2^ +0.0000P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1768
_refine_ls_wR_factor_obs         0.1734
_reflns_number_observed          1264
_reflns_number_total             1529
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            li1078.cif
_cod_data_source_block           org9768
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

'_chemical_melting_point' value '229.5^o^C' was changed to '502.65' -
it was converted from degrees Celsius(C) to Kelvins(K).

Adriana Daskevic, 2011-06-17

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2009718