Crystal structure of triaqua-(pyridine-2,6-dicarboxylato-κ3 O,N,O′)cobalt(II) – 6-phenyl-1,3,5-triazine-2,4-diamine (1/1), C16H18CoN6O7
Ren-Shu, Wang; Jing, Feng; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 901–902; doi:10.1515/ncrs-2018-0088

data_8106338
_publ_section_title
;
 Crystal structure of triaqua-(pyridine-2,6-dicarboxylato-\k3
 O,N,O&#x2032;)cobalt(II) -- 6-phenyl-1,3,5-triazine-2,4-diamine (1/1),
 C16H18CoN6O7
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              901
_journal_page_last               902
_journal_paper_doi               10.1515/ncrs-2018-0088
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C16 H18 Co N6 O7'
_chemical_formula_weight         465.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.057(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6820(11)
_cell_length_b                   7.9486(6)
_cell_length_c                   19.6429(15)
_cell_measurement_reflns_used    1096
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.38
_cell_volume                     1928.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11869
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.963
_diffrn_reflns_theta_max         24.963
_diffrn_reflns_theta_min         1.648
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       Block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0486P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2419
_reflns_number_total             3359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0088_suppl.cif
_cod_data_source_block           1_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106338
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.849
_shelx_res_checksum              34873
_shelx_hkl_checksum              82042