Diversity in Supramolecular Solid-State Architecture Formed by Self-Assembly of 1-(Diaminomethylene)thiourea and Aliphatic Dicarboxylic Acids
Janczak, Jan; Crystal Growth & Design 15 (2015) 5097–; doi:10.1021/acs.cgd.5b01049

data_4516445
_publ_contact_author
;
    Jan Janczak
    Institute  of Low Temperature and Structure Research 
    Polish Academy of Sciences
    P.O.Box 1410
    Okolna 2 str., 50-950 Wroc\/law
    Poland
;
_publ_section_title
;
 Diversity in Supramolecular Solid-State Architecture Formed by
 Self-Assembly of 1-(Diaminomethylene)thiourea and Aliphatic Dicarboxylic
 Acids
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5097
_journal_paper_doi               10.1021/acs.cgd.5b01049
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C7 H11 O4, C2 H7 N4 S'
_chemical_formula_sum            'C9 H18 N4 O4 S'
_chemical_formula_weight         278.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.95(3)
_cell_angle_beta                 84.72(3)
_cell_angle_gamma                85.73(3)
_cell_formula_units_Z            2
_cell_length_a                   5.4130(11)
_cell_length_b                   10.624(2)
_cell_length_c                   12.271(3)
_cell_measurement_reflns_used    1074
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      3.12
_cell_volume                     659.4(3)
_computing_cell_refinement
;
Oxford Diffraction Poland (2009). CrysAlis CCD Version 1.171.33.42.
;
_computing_data_collection
;
Oxford Diffraction Poland (2009). CrysAlis CCD Version 1.171.33.42.
;
_computing_data_reduction
;
Oxford Diffraction Poland (2009. CrysAlis CCD Version 171.32.6, 2006
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7754
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.9201
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2009). CrysAlis Red, Version 1.171.33.42.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                1778
_reflns_number_total             3341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg5b01049_si_006.cif
_cod_data_source_block           pimelic_COMP5
_cod_original_cell_volume        659.4(2)
_cod_database_code               4516445