Pyo~2~[18]diene-N~6~.4HBr.H~2~O
Nieslanik, B.; Duesler, E. N.; Miao, L.; Jackels, S. C.; Paine, R. T.; Acta Crystallographica Section C 52 (1996) 205–207; doi:10.1107/S0108270195009632

data_2004433
_publ_section_title
;
 Pyo~2~[18]diene-N~6~.4HBr.H~2~O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              205
_journal_page_last               207
_journal_paper_doi               10.1107/S0108270195009632
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C18 H32 Br4 N6 O1'
_chemical_formula_sum            'C18 H32 Br4 N6 O'
_chemical_formula_weight         668.1
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 117.58(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   20.480(4)
_cell_length_b                   10.952(2)
_cell_length_c                   12.931(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     2570.8(12)
_computing_data_collection       'Siemens R3M/V software'
_computing_data_reduction        'SHELXTL-Plus (VMS) (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXTL-Plus (VMS)'
_computing_structure_solution    'SHELXTL-Plus (VMS)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6185
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0.93-1.03
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.223
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   'empirical, SHELXTL-Plus (Sheldrick, 1991)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2942
_refine_ls_R_factor_obs          0.0596
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0582
_reflns_number_observed          1265
_reflns_number_total             2942
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            pt1017.cif
_cod_data_source_block           pt1017a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001F^2^]'
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) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2570.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H32 Br4 N6 O1'
_cod_database_code               2004433