2'-Deoxycytidine-N(3)-cyanoborane Monohydrate
Singh, P.; Zottola, M.; Huang, S.; Shaw, B. R.; Pedersen, L. G.; Acta Crystallographica Section C 52 (1996) 693–696; doi:10.1107/S0108270195013412

data_2004580
_publ_section_title
;
 2'-Deoxycytidine-N(3)-cyanoborane Monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              693
_journal_page_last               696
_journal_paper_doi               10.1107/S0108270195013412
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H15 B N4 O4 , H2 O'
_chemical_formula_sum            'C10 H17 B N4 O5'
_chemical_formula_weight         284.08
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.3(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.879(2)
_cell_length_b                   8.215(2)
_cell_length_c                   11.961(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      6.5
_cell_volume                     674.8(3)
_diffrn_measurement_device       'Siemens R3m/\m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2147
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-1.8
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       block
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.06
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     248
_refine_ls_number_reflns         1681
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0511
_reflns_number_observed          1681
_reflns_number_total             2092
_reflns_observed_criterion       'F~o~ > 6\s(F~o~)'
_cod_data_source_file            bk1157.cif
_cod_data_source_block           bk1157a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0002F^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)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004580