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_2009482
_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 H61 N4 , B1 F4'
_chemical_formula_sum            'C44 H61 B F4 N4'
_chemical_formula_weight         732.78
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 114.94(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   23.386(5)
_cell_length_b                   9.690(2)
_cell_length_c                   20.367(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     4185.0(18)
_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       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9612
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      1.162
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.33
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     722
_refine_ls_number_reflns         5168
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         '0.75 [N(4); z]'
_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         0.055
_reflns_number_observed          5168
_reflns_number_total             5709
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh1033.cif
_cod_data_source_block           oh1033_structure_1_of_4
_cod_depositor_comments
;
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        4185(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H61 B1 F4 N4'
_cod_database_code               2009482