Synthesis, characterizations and catalytic studies of a new two-dimensional metal−organic framework based on Co‒carboxylate secondary building units
Bagherzadeh, Mojtaba; Ashouri, Fatemeh; Đaković, Marijana; Journal of Solid State Chemistry 223 (2015) 32–37; doi:10.1016/j.jssc.2014.05.011

data_1562085
_publ_section_title
;
 Synthesis, characterizations and catalytic studies of a new
 two-dimensional metal&#x2212;organic framework based on Co--carboxylate
 secondary building units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               37
_journal_paper_doi               10.1016/j.jssc.2014.05.011
_journal_volume                  223
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C30 H24 Co3 N2 O16'
_chemical_formula_sum            'C30 H24 Co3 N2 O16'
_chemical_formula_weight         845.30
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.66(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.989(3)
_cell_length_b                   9.6728(17)
_cell_length_c                   16.707(3)
_cell_measurement_temperature    293
_cell_volume                     2141.8(8)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16561
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    1.209
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             854
_refine_diff_density_max         4.210
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.362
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_coef       0.054(14)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.803
_refine_ls_R_factor_all          0.2609
_refine_ls_R_factor_gt           0.2132
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5007
_refine_ls_wR_factor_ref         0.5168
_reflns_number_gt                3088
_reflns_number_total             4665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2015-223-32.CIF
_cod_data_source_block           exp_2633
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1562085