Pentaaqua(dimethylformamide)cobalt(II) sulfate dimethylformamide monosolvate
Taş, Murat; Çamur, Seval; Topal, Sevim; Acta Crystallographica Section E 69 (2013) m373–; doi:10.1107/S1600536813012841

data_2238128
_publ_section_title
;
 Pentaaqua(dimethylformamide)cobalt(II) sulfate dimethylformamide
 monosolvate
;
_journal_coeditor_code           BQ2385
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m373
_journal_paper_doi               10.1107/S1600536813012841
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C3 H7 N O) (H2 O1)5] S O4, C3 H7 N O'
_chemical_formula_moiety         'C3 H17 Co N O6 2+, O4 S 2-, C3 H7 N O'
_chemical_formula_sum            'C6 H24 Co N2 O11 S'
_chemical_formula_weight         391.26
_chemical_name_systematic
;
Pentaaqua(dimethylformamide)cobalt(II) sulfate dimethylformamide monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.256(8)
_cell_length_b                   7.449(7)
_cell_length_c                   9.929(9)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.8770
_cell_measurement_theta_min      4.3630
_cell_volume                     1646(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.0454
_diffrn_measured_fraction_theta_full 0.9888
_diffrn_measured_fraction_theta_max 0.9894
_diffrn_measurement_device_type
'Agilent SuperNova (Single source at offset, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3903
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALE3 in ABSPACK; Agilent, 2011)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1627
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0358P)^2^+1.4684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1407
_reflns_number_total             1627
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2385.cif
_cod_data_source_block           I
_cod_database_code               2238128