Hydrothermal synthesis of divalent metal pyromellitate/dipyridylamine complexes: From an unprecedented supramolecular three-dimensional topology to an anionic coordination polymer framework with large incipient cation-bearing voids
Braverman, Maxwell A.; LaDuca, Robert L.; CrystEngComm 10 (2008) 117–; doi:10.1039/b712182b

data_7201617
_publ_section_title
;
 Hydrothermal synthesis of divalent metal pyromellitate/dipyridylamine
 complexes: From an unprecedented supramolecular three-dimensional
 topology to an anionic coordination polymer framework with large
 incipient cation-bearing voids
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              117
_journal_paper_doi               10.1039/b712182b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C30 H30 Co N6 O12'
_chemical_formula_weight         725.53
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.032(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.268(3)
_cell_length_b                   20.930(8)
_cell_length_c                   10.365(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1499.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.2801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3051
_reflns_number_total             3423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712182b.txt
_cod_data_source_block           mono1
_cod_original_cell_volume        1499.2(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201617