Topology, magnetism and dye adsorption properties of metal organic frameworks (MOFs) synthesized from bench chemicals
Iman, Khushboo; Shahid, M.; Khan, M. Shahnawaz; Ahmad, Musheer; Sama, Farasha; CrystEngComm 21 (2019) 5299–; doi:10.1039/C9CE01041F

data_7233275
_publ_section_title
;
 Topology, magnetism and dye adsorption properties of metal organic
 frameworks (MOFs) synthesized from bench chemicals
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5299
_journal_paper_doi               10.1039/C9CE01041F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C24 H25 Cu2 N4 O6, N O3, 4(H2 O)'
_chemical_formula_sum            'C24 H33 Cu2 N5 O13'
_chemical_formula_weight         726.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-05-31
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5585)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.    2019-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3785(5)
_cell_length_b                   15.1256(4)
_cell_length_c                   22.8088(6)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.25
_cell_volume                     5995.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            92953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.693
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.8544.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7456
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+7.8949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5739
_reflns_number_total             7456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01041f2.cif
_cod_data_source_block           f1
_cod_depositor_comments
'Adding full bibliography for 7233275--7233276.cif.'
_cod_database_code               7233275
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.786
_shelx_estimated_absorpt_t_min   0.601
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.87 with sigma of 0.02
 H6A-H6B
 1.38 with sigma of 0.04
 O7-N6 \\sim O7A-N6A
 with sigma of 0.02
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O9-N6 \\sim O9A-N6A
 with sigma of 0.02
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-O9 \\sim O7A-O9A
 with sigma of 0.04
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
 Cu1-H6A \\sim Cu1-H6B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N6A, O7A, O8A, O9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, O7, O8, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: O7(0.4) O8(0.4) O9(0.4) N6(0.4) O10B(0.4) H10A(0.4) H10B(0.4)
 O11B(0.4) H11A(0.4) H11B(0.4) O12(0.5) H12A(0.5) H12B(0.5) O14B(0.6) H14C(0.6)
 H14D(0.6) O15(0.5) H15A(0.5) H15B(0.5) N6A(0.6) O7A(0.6) O8A(0.6) O9A(0.6)
 O14A(0.4) H14A(0.4) H14B(0.4) O11A(0.6) H11C(0.6) H11D(0.6) O10A(0.6)
 H10C(0.6) H10D(0.6)
5.a Free rotating group:
 O10B(H10A,H10B), O11B(H11A,H11B), O12(H12A,H12B), O14B(H14C,H14D), O15(H15A,
 H15B), O14A(H14A,H14B), O11A(H11C,H11D), O10A(H10C,H10D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5A), C25(H25), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
  C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              46840
_olex2_submission_special_instructions 'No special instructions were received'