Structures of muscarine picrate and muscarine tetraphenylborate
Frydenvang, K.; Jensen, B.; Acta Crystallographica Section C 49 (1993) 985–990; doi:10.1107/S0108270192012198

data_2001723
_publ_section_title
;
 Structures of muscarine picrate and muscarine tetraphenylborate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              985
_journal_page_last               990
_journal_paper_doi               10.1107/S0108270192012198
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C9 H20 N1 O2 1+, C24 H20 B1 1-'
_chemical_formula_sum            'C33 H40 B N O2'
_chemical_formula_weight         493.50
_chemical_melting_point          .448E-305
_chemical_name_common            'Muscarine tetraphenylborate'
_chemical_name_systematic
;
(+-)-(2S,4R,5S)-tetrahydro-4-hydroxy-N,N,N,5-tetramethyl-2-furanaminium
tetraphenylborate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 111.340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.936(2)
_cell_length_b                   30.210(5)
_cell_length_c                   9.7710(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    105
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      15.62
_cell_volume                     2731.8(8)
_computing_data_reduction        'BEGIN, SDP (Frenz, 1982)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'LSFM, SDP (Frenz, 1982)'
_computing_structure_solution    'MULTAN (Main et al., 1980)'
_diffrn_ambient_temperature      105
_diffrn_measurement_device       'CAD4 Enraf-Nonius'
_diffrn_measurement_method       'Profile data from \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Mo X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6848
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        -1.0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.20(105K)
_exptl_crystal_density_meas      1.16
_exptl_crystal_density_meas_temp 293
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needles
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.725
_refine_ls_goodness_of_fit_obs   2.885
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3375
_refine_ls_R_factor_obs          0.130
_refine_ls_shift/esd_max         0.61
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.127
_reflns_number_observed          3375
_reflns_number_total             5957
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ab1045.cif
_cod_data_source_block           MUSTPB
_cod_depositor_comments
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The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.16(293K)' was modified to
'1.16'. New tag '_exptl_crystal_density_meas_temp' was created. The
value of new tag set to - '293'.

Automatic conversion script
Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2732(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33 H40 N O2 B'
_cod_database_code               2001723