Experimental Charge Density and Electrostatic Potential in Nicotinamide
Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata; Acta Crystallographica, Section B 55 (1999) 78–84; doi:

data_2003052
_publ_section_title
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Experimental Charge Density and Electrostatic Potential in Nicotinamide
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              78
_journal_page_last               84
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C6 H6 N2 O'
_chemical_formula_weight         122.13
_chemical_name_common            nicotinamide
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.03(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.975(5)
_cell_length_b                   15.632(8)
_cell_length_c                   9.422(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.46
_cell_measurement_theta_min      8.14
_cell_volume                     578.2
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC5-RU200'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotarix
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0094
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5771
_diffrn_reflns_reduction_process 'MSC/AFC (MSC, 1988)'
_diffrn_reflns_theta_max         52.5
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4028
_exptl_crystal_density_meas      1.398
_exptl_crystal_density_method    flotation
_exptl_crystal_description       ?
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.40
_refine_ls_hydrogen_treatment    'refxyz all from D-map'
_refine_ls_matrix_type           'Full-matrix least-squares'
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3471
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.08F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          3471
_reflns_number_total             5246
_reflns_observed_criterion       F>3\s(F)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.08F^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)+0.08F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C6 H6 N2 O1'
_cod_database_code               2003052