HBF~4~ and HBr salts of new chiral cyclens
Kobayashi, K.; Tsuboyama, S.; Tsuboyama, K.; Sakurai, T.; Acta Crystallographica Section C 50 (1994) 306–312; doi:10.1107/S0108270193007139

data_2009484
_publ_section_title
;
 HBF~4~ and HBr salts of new chiral cyclens
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              306
_journal_page_last               312
_journal_paper_doi               10.1107/S0108270193007139
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C30 H50 N4 , 2Br1'
_chemical_formula_sum            'C30 H50 Br2 N4'
_chemical_formula_weight         626.54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.9730(10)
_cell_length_b                   20.718(3)
_cell_length_c                   7.541(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1558.1(5)
_diffrn_measurement_device       'Rigaku AFC-4'
_diffrn_measurement_method       '\w and \w/2\q (2\q>30\%)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1897
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      1.338
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.50
_refine_ls_goodness_of_fit_obs   2.18
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     264
_refine_ls_number_reflns         1306
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         '0.72 [Br(1); \b~11~]'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(a|F~o~|^2^ + b|F~o~| + c)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          1306
_reflns_number_total             1402
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh1033.cif
_cod_data_source_block           oh1033_structure_3_of_4
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(a|F~o~|^2^ + b|F~o~| + c)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(a|F~o~|^2^ +
b|F~o~| + c)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1558.2(6)
_cod_database_code               2009484