2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophene-2-carbonyl)isothiourea: molecular ribbons containing three types of hydrogen-bonded ring
Castro, Edison; Insuasty, Henry; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 70 (2014) 1064–1068; doi:10.1107/S205322961402244X

data_2019705
_publ_section_title
;
 2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophene-2-carbonyl)isothiourea:
 molecular ribbons containing three types of hydrogen-bonded ring
;
_journal_coeditor_code           SK3568
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1064
_journal_page_last               1068
_journal_paper_doi               10.1107/S205322961402244X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H18 N4 O S2'
_chemical_formula_moiety         'C18 H18 N4 O S2'
_chemical_formula_sum            'C18 H18 N4 O S2'
_chemical_formula_weight         370.48
_chemical_name_systematic
;
2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophen-2-carbonyl)isothiourea
;
_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
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 84.921(18)
_cell_angle_gamma                79.928(19)
_cell_formula_units_Z            2
_cell_length_a                   7.998(2)
_cell_length_b                   11.085(3)
_cell_length_c                   11.696(2)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.08
_cell_volume                     900.8(4)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)
;
_computing_data_collection
;
COLLECT (Hooft, 1999)
;
_computing_data_reduction
;
EVALCCD (Duisenberg <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008, 2014) and PLATON (Spek,
2009)
;
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;
SHELXL2014 (Sheldrick, 2008, 2014)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.508
_exptl_absorpt_coefficient_mu    0.309
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_exptl_absorpt_correction_T_min  0.835
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
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_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
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_refine_diff_density_min         -0.370
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0281P)^2^+0.6991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2350
_reflns_number_total             4114
_reflns_threshold_expression     I>2\s(I)
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_cod_depositor_comments          'Adding full bibliography for 2019705.cif.'
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_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              16795
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