The crystal structure of cis-diaqua-bis (N-butyl-N-(pyridin-2-yl)pyridin-2-amine-κ 2 N,N′)cobalt(II)] dichloride trihydrate, C28H44Cl2N6O5Co
Alexander, Orbett T.; Alberto, Roger; Roodt, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1065–1068; doi:10.1515/ncrs-2021-0221

data_8104667
_publ_section_title
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 The crystal structure of cis-diaqua-bis
 (N-butyl-N-(pyridin-2-yl)pyridin-2-amine-\k 2 N,N&#x2032;)cobalt(II)]
 dichloride trihydrate, C28H44Cl2N6O5Co
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_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1065
_journal_page_last               1068
_journal_paper_doi               10.1515/ncrs-2021-0221
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C28 H38 Co N6 O2, 3(H2 O), 2(Cl)'
_chemical_formula_sum            'C28 H44 Cl2 Co N6 O5'
_chemical_formula_weight         674.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                100.30(9)
_cell_angle_beta                 103.18(9)
_cell_angle_gamma                106.77(6)
_cell_formula_units_Z            2
_cell_length_a                   11.201(2)
_cell_length_b                   12.699(3)
_cell_length_c                   12.800(4)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.82
_cell_volume                     1637.9(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.611
_diffrn_reflns_theta_min         2.647
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8922.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+1.1441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6746
_reflns_number_total             8038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0221_suppl.cif
_cod_data_source_block           q1_20oot20_0m
_cod_original_cell_volume        1637.9(12)
_cod_database_code               8104667
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C25(H25A,H25B), C12(H12A,H12B), C26(H26A,H26B), C27(H27A,
 H27B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C9(H9), C7(H7), C8(H8), C1(H1), C17(H17), C24(H24), C15(H15),
 C23(H23), C21(H21), C10(H10), C18(H18), C3(H3), C4(H4), C22(H22), C2(H2)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C14(H14A,H14B,H14C)
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