The influence of nitro groups on the topology and gas sorption property of extended Zn(ii)-paddlewheel MOFs
Dau, Phuong V.; Cohen, Seth M.; CrystEngComm 15 (2013) 9304–; doi:10.1039/c3ce41124a

data_7214546
_publ_section_title
;
 The influence of nitro groups on the topology and gas sorption property
 of extended Zn(ii)-paddlewheel MOFs
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9304
_journal_paper_doi               10.1039/c3ce41124a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C48 H0 N8 O17 Zn2'
_chemical_formula_weight         1091.30
_chemical_name_common            BMOF-1-bpdc-[NO2]2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.0614(11)
_cell_length_b                   30.0942(19)
_cell_length_c                   30.0947(12)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      67.34
_cell_measurement_theta_min      4.16
_cell_volume                     25415(2)
_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      250(2)
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36215
_diffrn_reflns_theta_full        82.01
_diffrn_reflns_theta_max         82.01
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.8345
_exptl_absorpt_correction_T_min  0.7845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             8640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.301
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.1579
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.5962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5586
_refine_ls_wR_factor_ref         0.5968
_reflns_number_gt                4670
_reflns_number_total             6067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41124a.txt
_cod_data_source_block           BMOF-1-bpdc-[NO2]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Fmmm
_cod_database_code               7214546