Granisetron, an antiemetic drug, and its cobalt complex
Ravikumar, Krishnan; Sridhar, Balasubramanian; Acta Crystallographica Section C 66 (2010) m35–m39; doi:10.1107/S0108270109055449

data_2017498
_publ_section_title
;
 Granisetron, an antiemetic drug, and its cobalt complex
;
_journal_coeditor_code           DN3133
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m35
_journal_page_last               m39
_journal_paper_doi               10.1107/S0108270109055449
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C18 H25 N4 O)2 (H2 O)2]Cl4, 12H2 O'
_chemical_formula_moiety         'C36 H54 Co N8 O4 4+, 4(Cl -), 12(H2 O)'
_chemical_formula_sum            'C36 H78 Cl4 Co N8 O16'
_chemical_formula_weight         1079.79
_chemical_name_systematic
;
diaqua[1-methyl-<i>N</i>-(9-methyl-9-azoniabicyclo[3.3.1]nonan-7-yl)indazole-
3-carboxamide]cobalt(II) tetrachloride dodecahydrate
;
_space_group_IT_number           2
_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                92.6110(10)
_cell_angle_beta                 103.4490(10)
_cell_angle_gamma                118.0370(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6311(9)
_cell_length_b                   9.9794(9)
_cell_length_c                   16.0133(14)
_cell_measurement_reflns_used    6762
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.35
_cell_volume                     1299.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and Mercury (Macrae <i>et al.</i>,
2008)'
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             573
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.4633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                4220
_reflns_number_total             4552
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3133.cif
_cod_data_source_block           II
_cod_database_code               2017498
_cod_database_fobs_code          2017498