A porous metal organic framework with a bcu-type topology involving in situ ligand formation ‒ synthesis, structure, magnetic property and gas adsorption studies
Goswami, Soumyabrata; Sanda, Suresh; Konar, Sanjit; CrystEngComm 16 (2014) 369–; doi:10.1039/c3ce41612g

data_7213753
_publ_section_title
;
 A porous metal organic framework with a bcu-type topology involving in
 situ ligand formation -- synthesis, structure, magnetic property and gas
 adsorption studies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              369
_journal_paper_doi               10.1039/c3ce41612g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C30 H30 Cu3 N28 O2'
_chemical_formula_sum            'C30 H30 Cu3 N28 O2'
_chemical_formula_weight         1005.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 129.256(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9517(17)
_cell_length_b                   14.733(2)
_cell_length_c                   20.052(3)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.58
_cell_measurement_theta_min      2.46
_cell_volume                     2962.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1264
_diffrn_reflns_av_unetI/netI     0.1755
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29766
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                6343
_reflns_number_total             7664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41612g.txt
_cod_data_source_block           SGCu4ptz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2962.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213753