Synthesis of cocrystals/salts of flucytosine: Structure and stability
Nechipadappu, Sunil Kumar; Ramachandran, Jeeshma; Shivalingegowda, Naveen; Lokanath, Neratur Krishnappagowda; Trivedi, Darshak R.; New Journal of Chemistry 42 (2018) 5433–; doi:10.1039/C7NJ04400C

data_7057066
_publ_section_title
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 Synthesis of cocrystals/salts of flucytosine: Structure and stability
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_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5433
_journal_paper_doi               10.1039/C7NJ04400C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C61 H70 Ag3 Cl3 N14 O13'
_chemical_formula_weight         1637.27
_space_group_IT_number           167
_space_group_name_Hall           '-P 3* 2n'
_space_group_name_H-M_alt        'R -3 c :R'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc55mzx
_audit_creation_method           SHELXL
_audit_update_record
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2000-12-09 deposited with the CCDC.
2018-02-23 downloaded from the CCDC.
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_cell_angle_alpha                44.76(2)
_cell_angle_beta                 44.76(2)
_cell_angle_gamma                44.76(2)
_cell_formula_units_Z            4
_cell_length_a                   24.386(3)
_cell_length_b                   24.386(3)
_cell_length_c                   24.386(3)
_cell_measurement_reflns_used    195
_cell_measurement_temperature    293(2)
_cell_volume                     6541(3)
_computing_data_collection       BIOTEX
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS II IP'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16117
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  1.095
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       Block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.207
_refine_ls_goodness_of_fit_obs   1.218
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.278
_refine_ls_restrained_S_obs      1.223
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_obs          0.0773
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+5.1535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2383
_refine_ls_wR_factor_obs         0.2122
_reflns_number_observed          3259
_reflns_number_total             3777
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c7nj04400c2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+5.1535P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+5.1535P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057066--7057070.cif.
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_cod_original_cell_volume        6541.0(14)
_cod_original_sg_symbol_H-M      R-3c(#167)
_cod_database_code               7057066