Multicomponent crystals of nitrofurazone – when more is less
Sharara, Kudzaishe N.; Nyamayaro, Kudzanai; Wicht, Merrill M.; Venter, Gerhard A.; Báthori, Nikoletta B.; CrystEngComm 21 (2019) 1091–; doi:10.1039/C8CE01911H

data_7232079
_publ_section_title
;
 Multicomponent crystals of nitrofurazone -- when more is less
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1091
_journal_paper_doi               10.1039/C8CE01911H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C6 H9 N4 O8 P'
_chemical_formula_weight         296.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-11-04 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                106.87(3)
_cell_angle_beta                 99.66(3)
_cell_angle_gamma                92.30(3)
_cell_formula_units_Z            2
_cell_length_a                   4.4913(9)
_cell_length_b                   10.893(2)
_cell_length_c                   12.672(3)
_cell_measurement_reflns_used    2646
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.423
_cell_measurement_theta_min      1.710
_cell_volume                     582.3(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13757
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker ASX'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H3PO4'
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.1751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2646
_reflns_number_total             2900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01911h2.cif
_cod_data_source_block           nfzh3po4
_cod_depositor_comments
'Adding full bibliography for 7232079--7232083.cif.'
_cod_database_code               7232079
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              14805