Crystal structure of the tetraaquabis(thiocyanato-κ<i>N</i>)cobalt(II)–caffeine–water (1/2/4) co-crystal
El Hamdani, H.; El Amane, M.; Duhayon, C.; Acta Crystallographica Section E 73 (2017) 980–982; doi:10.1107/S2056989017008180

data_2242246
_publ_section_title
;
 Crystal structure of the
 tetraaquabis(thiocyanato-\k<i>N</i>)cobalt(II)--caffeine--water (1/2/4)
 co-crystal
;
_journal_coeditor_code           RZ5216
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              980
_journal_page_last               982
_journal_paper_doi               10.1107/S2056989017008180
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co (N C S)2 (H2 O)4], 2C8 H10 N4 O2, 4H2 O'
_chemical_formula_moiety         '2(C8 H10 N4 O2), C2 H8 Co N2 O4 S2, 4(H2 O)'
_chemical_formula_sum            'C18 H36 Co N10 O12 S2'
_chemical_formula_weight         707.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.4701(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.65854(19)
_cell_length_b                   8.16642(14)
_cell_length_c                   18.0595(3)
_cell_measurement_reflns_used    26895
_cell_measurement_temperature    120
_cell_measurement_theta_max      29
_cell_measurement_theta_min      4
_cell_volume                     1561.93(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
Gemini (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62568
_diffrn_reflns_theta_full        25.198
_diffrn_reflns_theta_max         29.300
_diffrn_reflns_theta_min         3.137
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1285
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.0013028
_refine_ls_shift/su_mean         0.0001266
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince,
1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
4.58 -1.83 2.76
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0247
_refine_ls_wR_factor_gt          0.0223
_refine_ls_wR_factor_ref         0.0219
_reflns_number_gt                3693
_reflns_number_total             4002
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            rz5216sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1561.93(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2242246
_cod_database_fobs_code          2242246