Crystal structure of new organically templated copper sulfate with 2-aminopyridinium
Lukianova, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam; Acta Crystallographica Section E 71 (2015) m191–m192; doi:10.1107/S2056989015018629

data_2241196
_publ_section_title
;
 Crystal structure of new organically templated copper sulfate with
 2-aminopyridinium
;
_journal_coeditor_code           HP2072
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m191
_journal_page_last               m192
_journal_paper_doi               10.1107/S2056989015018629
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C5 H7 N2)2 [Cu (H2 O)6] (S O4)2 , 4H2 O'
_chemical_formula_moiety         'Cu H12 O6, 2(O4 S), 2(C5 H7 N2), 4(H2 O)'
_chemical_formula_sum            'C10 H34 Cu N4 O18 S2'
_chemical_formula_weight         626.07
_chemical_name_systematic
;
Bis(2-aminopyridinium) hexaaquacopper(II) bis(sulfate) tetrahydrate
;
_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
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                91.83(3)
_cell_angle_beta                 104.59(3)
_cell_angle_gamma                114.57(3)
_cell_formula_units_Z            1
_cell_length_a                   7.115(3)
_cell_length_b                   8.211(3)
_cell_length_c                   12.561(4)
_cell_measurement_reflns_used    2602
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.3710
_cell_measurement_theta_min      3.2930
_cell_volume                     638.0(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlisPro  (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlisPro  (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1997)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2008)
;
_computing_structure_solution
;
?
SHELXS2014/7 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 8.2214
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7926
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.402
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0324P)^2^+0.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2268
_reflns_number_total             3173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hp2072sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        638.0(4)
_cod_database_code               2241196
_cod_database_fobs_code          2241196
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.870
_shelx_hkl_checksum              94924
_shelx_res_checksum              59924