2'-Deoxycytidine-<i>N</i>3-cyanoborane
Gao, Q.; Sood, A.; Ramsay Shaw, B.; Williams, L. D.; Acta Crystallographica Section C 52 (1996) 1823–1825; doi:10.1107/S0108270195013783

data_2005079
_publ_section_title
;
 2'-Deoxycytidine-<i>N</i>3-cyanoborane
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1823
_journal_page_last               1825
_journal_paper_doi               10.1107/S0108270195013783
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H15 B N4 O4'
_chemical_formula_weight         266.05
_space_group_IT_number           19
_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           'MolEN (Fair, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.144(1)
_cell_length_b                   21.772(1)
_cell_length_c                   6.966(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      14.90
_cell_volume                     1235.1(2)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2045
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.132
_refine_ls_extinction_coef       1.752E-5
_refine_ls_extinction_method     'F~c~^*^ = F~c~(1+gI~c~)^-1^'
_refine_ls_goodness_of_fit_obs   1.505
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1024
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1024
_reflns_number_total             1119
_reflns_observed_criterion       F>=3\s(F)
_cod_data_source_file            bk1158.cif
_cod_data_source_block           bk1158a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1235.2(2)
_cod_database_code               2005079