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_2009485
_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         'C44 H62 N4 , 2Br1'
_chemical_formula_sum            'C44 H62 Br2 N4'
_chemical_formula_weight         806.78
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.243(3)
_cell_length_b                   17.873(2)
_cell_length_c                   14.156(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     4362.7(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5542
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -10.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      1.220
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.63
_refine_ls_goodness_of_fit_obs   5.83
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     699
_refine_ls_number_reflns         2275
_refine_ls_R_factor_obs          0.099
_refine_ls_shift/esd_max         '0.48 [C(10)3; \b~13~]'
_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         0.112
_reflns_number_observed          2275
_reflns_number_total             2560
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            oh1033.cif
_cod_data_source_block           oh1033_structure_4_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        4363.0(10)
_cod_database_code               2009485