Crystal structure of diaquabis(4-<i>tert</i>-butylbenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)cobalt(II) dihydrate
Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Özkaya, Safiye; Çatak Çelik, Raziye; Hökelek, Tuncer; Acta Crystallographica Section E 72 (2016) 888–891; doi:10.1107/S2056989016008689

data_2241707
_publ_section_title
;
 Crystal structure of
 diaquabis(4-<i>tert</i>-butylbenzoato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)cobalt(II)
 dihydrate
;
_journal_coeditor_code           PK2579
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              888
_journal_page_last               891
_journal_paper_doi               10.1107/S2056989016008689
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Co (C11 H13 O2)2 (C6 H6 N2 O)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C34 H42 Co N4 O8, 2(H2 O)'
_chemical_formula_sum            'C34 H46 Co N4 O10'
_chemical_formula_weight         729.69
_chemical_name_systematic
'Diaquabis(4-<i>tert</i>-butylbenzoato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)cobalt(II) dihydrate'
_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           SHELXL-2014/7
_cell_angle_alpha                72.087(2)
_cell_angle_beta                 74.841(3)
_cell_angle_gamma                78.660(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9608(5)
_cell_length_b                   10.0679(6)
_cell_length_c                   12.3007(7)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.39
_cell_volume                     898.17(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19515
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             385
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0645P)^2^+0.2513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                4226
_reflns_number_total             4491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2579sup1.cif
_cod_data_source_block           I
_cod_database_code               2241707
_cod_database_fobs_code          2241707
_shelx_hkl_checksum              11546
_shelx_res_checksum              72566