The oxidized form of nicotinamide adenine dinucleotide
Guillot, Benoit; Jelsch, Christian; Lecomte, Claude; Acta Crystallographica Section C 56 (2000) 726–728; doi:10.1107/S0108270100001220

data_2011007
_publ_section_title
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 The oxidized form of nicotinamide adenine dinucleotide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              726
_journal_page_last               728
_journal_paper_doi               10.1107/S0108270100001220
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H27 N7 O4 P2,4(H2 O)'
_chemical_formula_sum            'C21 H35 N7 O18 P2'
_chemical_formula_weight         735.50
_chemical_name_common            NAD+
_chemical_name_systematic
;
 \b-Nicotinamide Adenine Dinucleotide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.64(5)
_cell_angle_beta                 90.56(5)
_cell_angle_gamma                103.92(5)
_cell_formula_units_Z            1
_cell_length_a                   8.592(10)
_cell_length_b                   8.845(10)
_cell_length_c                   11.192(10)
_cell_measurement_reflns_used    141
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      3.0
_cell_volume                     773.7(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(5)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .70900
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .018
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15736
_diffrn_reflns_theta_full        36.33
_diffrn_reflns_theta_max         36.33
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    .233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             384
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .3
_refine_diff_density_max         .32
_refine_diff_density_min         -.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          .019
_refine_ls_R_factor_gt           .019
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .052
_reflns_number_gt                7439
_reflns_number_total             7459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gs1072.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0533P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0371P)^2^+0.0533P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        773.7(14)
_cod_database_code               2011007
_cod_database_fobs_code          2011007