Synthesis, characterization and crystal structure of a copper-glutamate metal organic framework (MOF) and its adsorptive removal of ciprofloxacin drug from aqueous solution
Olawale, Margaret D.; Tella, Adedibu C.; Obaleye, Joshua A.; Olatunji, Juwon S.; New Journal of Chemistry 44 (2020) 3961–3969; doi:10.1039/D0NJ00515K

data_7059316
_publ_section_title
;
 Synthesis, characterization and crystal structure of a copper-glutamate
 metal organic framework (MOF) and its adsorptive removal of ciprofloxacin
 drug from aqueous solution
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3961
_journal_page_last               3969
_journal_paper_doi               10.1039/D0NJ00515K
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C5 H11 Cu1 N1 O6'
_chemical_formula_sum            'C5 H11 Cu N O6'
_chemical_formula_weight         244.69
_chemical_name_systematic        'Copper glutamate'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-02-03
_audit_creation_method           CRYSTALS_ver_14.52
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2036(5)
_cell_length_b                   10.2696(7)
_cell_length_c                   11.0023(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0.835
_cell_measurement_theta_min      0.632
_cell_volume                     813.93(10)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10902
_diffrn_reflns_theta_full        67.726
_diffrn_reflns_theta_max         69.821
_diffrn_reflns_theta_min         7.349
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_details 'Flack (1983), 609 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.070(15)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0563
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.0012028
_refine_ls_shift/su_mean         0.0000650
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.262 0.104 0.182 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0174
_refine_ls_wR_factor_gt          0.0174
_refine_ls_wR_factor_ref         0.0173
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1513
_reflns_number_total             1515
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0170
_oxford_refine_ls_scale          0.3503(4)
_oxford_reflns_number_all        1513
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'md_t_123k_0m in P2(1)2(1)2(1)'
_cod_data_source_file            d0nj00515k2.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059316.cif.

 Adding full bibliography for 7059316.cif.
;
_cod_original_cell_volume        813.93(6)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C5 H11 Cu1 N1 O6'
_cod_database_code               7059316