Design of chiral Co(ii)-MOFs and their application in environmental remediation and waste water treatment
Bhattacharya, Sudeshna; Bala, Sukhen; Mondal, Raju; RSC Advances 6 (2016) 25149–; doi:10.1039/C5RA26154F

data_7236041
_publ_section_title
;
 Design of chiral Co(ii)-MOFs and their application in environmental
 remediation and waste water treatment
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              25149
_journal_paper_doi               10.1039/C5RA26154F
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C25 H14 Co F6 N3 O5'
_chemical_formula_weight         609.32
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-03 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.483(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.393(4)
_cell_length_b                   11.0092(15)
_cell_length_c                   24.857(5)
_cell_measurement_temperature    296(2)
_cell_volume                     6348.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31076
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.609
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_refine_diff_density_max         2.144
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.945
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1006
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2650
_refine_ls_wR_factor_ref         0.3034
_reflns_number_gt                2858
_reflns_number_total             4551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra26154f2.cif
_cod_data_source_block           sbj14713
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6348.4(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7236041