A new Co-nitroimidazolate‒dicarboxylate pillared-layer network with various types of channels and ultra-large cages for gas uptake
Guo, Xiao-Qing; Wang, Miao; Tang, Yan-Feng; Meng, Fei; Jiang, Guo-Qing; Zhu, Jin-Li; CrystEngComm 18 (2016) 1768–; doi:10.1039/C5CE02270C

data_7224086
_publ_section_title
;
 A new Co-nitroimidazolate--dicarboxylate pillared-layer network with
 various types of channels and ultra-large cages for gas uptake
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1768
_journal_paper_doi               10.1039/C5CE02270C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C54 H40 Co7 N6 O34, H2 O'
_chemical_formula_sum            'C54 H42 Co7 N6 O35'
_chemical_formula_weight         1747.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-31 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6165(9)
_cell_length_b                   35.8569(15)
_cell_length_c                   30.2783(12)
_cell_measurement_reflns_used    67131
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.13
_cell_volume                     26725.8(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            67131
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7016
_exptl_crystal_preparation       'gas adsorption properties'
_exptl_crystal_recrystallization_method 'Solvothermal reaction'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         15851
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.635
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1704P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2494
_reflns_number_gt                9460
_reflns_number_total             15851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02270c2.cif
_cod_data_source_block           jj_sq_d
_cod_depositor_comments          'Adding full bibliography for 7224086.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2 '
_cod_original_sg_symbol_H-M      'C m c a  '
_cod_database_code               7224086