Synthesis of cobalt-, nickel-, copper-, and zinc-based, water-stable, pillared metal-organic frameworks.
Jasuja, Himanshu; Jiao, Yang; Burtch, Nicholas C.; Huang, You-gui; Walton, Krista S.; Langmuir : the ACS journal of surfaces and colloids 30 (2014) 14300–14307; doi:10.1021/la503269f

data_4512407
_publ_section_title
;
 Synthesis of cobalt-, nickel-, copper-, and zinc-based, water-stable,
 pillared metal-organic frameworks.
;
_journal_issue                   47
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              14300
_journal_page_last               14307
_journal_paper_doi               10.1021/la503269f
_journal_volume                  30
_journal_year                    2014
_chemical_formula_moiety         'C46 H30 Co2 N2 O8'
_chemical_formula_sum            'C46 H30 Co2 N2 O8'
_chemical_formula_weight         856.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.632(2)
_cell_length_b                   27.860(6)
_cell_length_c                   31.017(7)
_cell_measurement_reflns_used    68987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5719
_cell_measurement_theta_min      2.3118
_cell_volume                     10052(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  \w
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            68987
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.536
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         11895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+15.9005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                8455
_reflns_number_total             11895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la503269f_si_002.cif
_cod_data_source_block           e:\reddy\him\s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512407.cif.
;
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               4512407