Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in supramolecular cobalt(II) and nickel(II) cupferronato complexes incorporating neutral N-donors with intermolecular NH~2~ connectors and solvent molecules
Deák, Andrea; Kálmán, Alajos; Párkányi, László; Haiduc, Ionel; Acta Crystallographica Section B 57 (2001) 303–310; doi:10.1107/S0108768101004426

data_2103651
_publ_section_title
;
 Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in
 supramolecular cobalt(II) and nickel(II) cupferronato complexes
 incorporating neutral N-donors with intermolecular NH~2~ connectors
 and solvent molecules
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              303
_journal_page_last               310
_journal_paper_doi               10.1107/S0108768101004426
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C23 H25 Co N9 O5'
_chemical_formula_weight         566.45
_chemical_name_systematic
;
Di-(2,6-diamino-4-phenyl-1,3,5-triazine)-bis(N-nitroso-N-
phenylhydroxylaminato)-cobalt(II) di-ethanol-bis(N-nitroso-N-
phenylhydroxylaminato)-cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.340(9)
_cell_angle_beta                 68.180(8)
_cell_angle_gamma                70.450(13)
_cell_formula_units_Z            2
_cell_length_a                   10.2250(10)
_cell_length_b                   10.214(2)
_cell_length_c                   14.1630(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.86
_cell_measurement_theta_min      14.00
_cell_volume                     1271.6(3)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0130
_diffrn_reflns_av_sigmaI/netI    .0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23705
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .728
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .889
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'MolEn, Structure Determination System. Enraf-Nonius, 1990)'
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .637
_refine_diff_density_min         -.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         11074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .978
_refine_ls_R_factor_all          .0577
_refine_ls_R_factor_gt           .0360
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1055
_reflns_number_gt                7753
_reflns_number_total             11074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0010.cif
_cod_data_source_block           codpt
_cod_database_code               2103651
_cod_database_fobs_code          2103651