Porous zinc and cobalt 2-nitroimidazolate frameworks with six-membered ring windows and a layered cobalt 2-nitroimidazolate polymorph
Orsi, Angelica; Price, David J.; Kahr, Jürgen; Pillai, Renjith S.; Sneddon, Scott; Cao, Shuai; Benoit, Virginie; Łozińska, Magdalena M.; Cordes, David B.; Slawin, Alexandra M. Z.; Llewellyn, Philip L.; Casely, Ian; Ashbrook, Sharon E.; Maurin, Guillaume; Wright, Paul A.; CrystEngComm 19 (2017) 1377–; doi:10.1039/C6CE02476A

data_7227517
_publ_section_title
;
 Porous zinc and cobalt 2-nitroimidazolate frameworks with six-membered
 ring windows and a layered cobalt 2-nitroimidazolate polymorph
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1377
_journal_paper_doi               10.1039/C6CE02476A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C6 H4 Co N6 O4'
_chemical_formula_sum            'C6 H4 Co N6 O4'
_chemical_formula_weight         283.07
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-02
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.025(18)
_cell_length_b                   6.025(18)
_cell_length_c                   26.95(8)
_cell_measurement_reflns_used    375
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      7.53
_cell_volume                     978(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.2823
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6242
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.645
_diffrn_reflns_theta_max         67.645
_diffrn_reflns_theta_min         6.571
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.988
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0027(16)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     30
_refine_ls_number_reflns         273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1570P)^2^+2.8079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2787
_refine_ls_wR_factor_ref         0.2973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                223
_reflns_number_total             273
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ce02476a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7227517--7227518.cif.'
_cod_database_code               7227517
_shelx_res_checksum              12733