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_7227518
_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 N6 O4 Zn'
_chemical_formula_sum            'C6 H4 N6 O4 Zn'
_chemical_formula_weight         289.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.462(8)
_cell_length_b                   14.549(15)
_cell_length_c                   18.799(18)
_cell_measurement_reflns_used    1897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.7
_cell_measurement_theta_min      21.2
_cell_volume                     2314(4)
_computing_cell_refinement
; 
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009) 
;
_computing_data_collection
; 
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009) 
;
_computing_data_reduction
; 
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009) 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26196
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.086
_diffrn_reflns_theta_min         4.705
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+14.1440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1913
_reflns_number_total             2059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02476a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227517--7227518.cif.
;
_cod_database_code               7227518
_shelx_res_checksum              1015