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

data_2001722
_publ_section_title
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 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+, C6 H2 N3 O7 1-'
_chemical_formula_sum            'C15 H22 N4 O9'
_chemical_formula_weight         402.36
_chemical_melting_point          .395E-305
_chemical_name_common            'Muscarine picrate'
_chemical_name_systematic
;
(+-)-(2S,4R,5S)-tetrahydro-4-hydroxy-N,N,N,5-tetramethyl-2-furanaminium
picrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.39(2)
_cell_angle_beta                 94.35(2)
_cell_angle_gamma                91.42(2)
_cell_formula_units_Z            2
_cell_length_a                   7.742(2)
_cell_length_b                   8.886(2)
_cell_length_c                   13.101(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    105
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      18.71
_cell_volume                     890.7(4)
_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       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'Profile data from \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Mo X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5549
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501(105K)
_exptl_crystal_density_meas      1.441
_exptl_crystal_density_meas_temp 293
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needles
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.207
_refine_ls_goodness_of_fit_obs   1.484
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3707
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.04F)^2^/4]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3707
_reflns_number_total             5191
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1045.cif
_cod_data_source_block           MUSPIC
_cod_depositor_comments
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The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.441(293K)' was modified to
'1.441'. 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/[\s^2^(F)+(0.04F)^2^/4]' 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^(F)+(0.04F)^2^/4]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        890.7(7)
_cod_database_code               2001722