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:10.1107/S0108768198007848

data_2003051
_publ_section_title
;
 Experimental charge density and electrostatic potential in
 nicotinamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              78
_journal_page_last               84
_journal_paper_doi               10.1107/S0108768198007848
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C6 H6 N2 O'
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_chemical_name_common            nicotinamide
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_cell_angle_beta                 98.45(7)
_cell_angle_gamma                90
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_cell_length_b                   15.600(10)
_cell_length_c                   9.375(6)
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_cell_measurement_theta_max      13.46
_cell_measurement_theta_min      8.41
_cell_volume                     560.9(8)
_computing_cell_refinement       'MSC/AFC (MSC, 1988)'
_computing_data_collection       Rigaku/AFC5
_computing_data_reduction        'MSC/AFC (MSC, 1988)'
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_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC5-RU200'
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_reduction_process 'MSC/AFC (MSC, 1988)'
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_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        8
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_meas      1.398
_exptl_crystal_density_meas_temp 295(2)
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
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_refine_ls_weighting_details     w=1/[\s^2^(F)+0.08F^2^]
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value ' 1.398 (at room temp.)' was
modified to '1.398'. New tag '_exptl_crystal_density_meas_temp' was
created. The value of new tag set to - '295(2)'.

Automatic conversion script
Id: cif_fix_values 3135 2015-03-23 10:49:39Z robertas 

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_cell_volume        560.8
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C6 H6 N2 O1'
_cod_database_code               2003051
_cod_database_fobs_code          2003051