Crystal structure of ethyl-5-amino-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate, C12H11N5O6
Ghorab, Mostafa M.; Alsaid, Mansour S.; Ghabbour, Hazem A.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 699–701; doi:10.1515/ncrs-2015-0239

data_8106981
_publ_section_title
;
 Crystal structure of
 ethyl-5-amino-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate, C12H11N5O6
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              699
_journal_page_last               701
_journal_paper_doi               10.1515/ncrs-2015-0239
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C12 H11 N5 O6'
_chemical_formula_weight         321.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                97.666(2)
_cell_angle_beta                 102.252(2)
_cell_angle_gamma                110.182(2)
_cell_formula_units_Z            4
_cell_length_a                   10.4031(5)
_cell_length_b                   11.3191(5)
_cell_length_c                   13.2540(6)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.87
_cell_measurement_theta_min      2.25
_cell_volume                     1394.73(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.269
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0623P)^2^+0.2594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4147
_reflns_number_total             4912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0239_suppl.cif
_cod_data_source_block           mg1
_cod_database_code               8106981
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              79228
_shelx_hkl_checksum              90834