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_2103649
_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_moiety         'C22 H22 Co N8 O4'
_chemical_formula_sum            'C22 H22 Co N8 O4'
_chemical_formula_weight         521.41
_chemical_name_common
;
 di(2-aminopyridine)-bis(cupferronato)cobalt(II)
;
_chemical_name_systematic
;
 di(2-aminopyridine)-bis(N-nitroso-N-phenylhydroxylaminato)-cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2700(10)
_cell_length_b                   11.579(2)
_cell_length_c                   25.019(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.48
_cell_measurement_theta_min      14.97
_cell_volume                     2395.0(6)
_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 .939
_diffrn_measured_fraction_theta_max .939
_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     .71073
_diffrn_reflns_av_R_equivalents  .0153
_diffrn_reflns_av_sigmaI/netI    .0475
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6214
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .762
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .945
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'MolEn, Structure Determination System. Enraf-Nonius, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .322
_refine_diff_density_min         -.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .962
_refine_ls_R_factor_all          .0981
_refine_ls_R_factor_gt           .0407
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1132
_reflns_number_gt                3093
_reflns_number_total             5671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0010.cif
_cod_data_source_block           coapir
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2103649
_cod_database_fobs_code          2103649