2D hydrogen-bonded square-grid coordination networks with a substitution-active metal site.
Takaoka, Kanji; Kawano, Masaki; Hozumi, Toshiya; Ohkoshi, Shin-Ichi; Fujita, Makoto; Inorganic chemistry 45 (2006) 3976–3982; doi:10.1021/ic052138u

data_4350163
_publ_contact_author             'Masaki Kawano'
_publ_section_title
;
 2D hydrogen-bonded square-grid coordination networks with a
 substitution-active metal site.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3976
_journal_page_last               3982
_journal_paper_doi               10.1021/ic052138u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C40 H28 Co N6 O14'
_chemical_formula_weight         875.61
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.025(3)
_cell_length_b                   20.722(3)
_cell_length_c                   8.2790(12)
_cell_measurement_temperature    80(2)
_cell_volume                     3950.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41924
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.8615
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+17.3529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                3832
_reflns_number_total             4814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052138usi20060318_034756.cif
_cod_data_source_block           pbcn_Co_80k_NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3950.2(10)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4350163