Selective and reversible adsorption of cationic dyes by mixed ligand Zn(ii) coordination polymers synthesized by reactant ratio modulation.
Rachuri, Yadagiri; Subhagan, Sreevalsa; Parmar, Bhavesh; Bisht, Kamal Kumar; Suresh, Eringathodi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 898–908; doi:10.1039/c7dt03667a

data_7044967
_publ_section_title
;
 Selective and reversible adsorption of cationic dyes by mixed ligand
 Zn(ii) coordination polymers synthesized by reactant ratio modulation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              898
_journal_page_last               908
_journal_paper_doi               10.1039/c7dt03667a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C54 H44 N12 O18 Zn5, 11(C H4 O), 4(H2 O)'
_chemical_formula_sum            'C65 H96 N12 O33 Zn5'
_chemical_formula_weight         1900.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-11-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                85.079(3)
_cell_angle_beta                 83.258(3)
_cell_angle_gamma                64.713(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3241(17)
_cell_length_b                   11.0585(18)
_cell_length_c                   19.221(3)
_cell_measurement_reflns_used    2644
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.19
_cell_volume                     1968.9(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFARCTOMETER'
_diffrn_measurement_method       OMEGA-PHISCAN
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14187
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.038
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_correction_T_min  0.7437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+12.6170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                5337
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03667a2.cif
_cod_data_source_block           cp2_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044966--7044967.cif.
;
_cod_database_code               7044967
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.741
_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) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O1AA-C1AA
 1.4 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Fixed Sof: H7A(0.5) H7C(0.5) O1AA(0.5) H1AA(0.5) C1AA(0.5) H1AB(0.5)
 H1AC(0.5) H1AD(0.5)
5.a Riding coordinates:
 O8(H8), O9(H9), O1AA(H1AA), C1AA(H1AB,H1AC,H1AD), O10(H10A,H10B), O11(H11A,
 H11B)
5.b Rotating group:
 O7(H7A,H7B,H7C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C0AA(H0AB,H0AC,H0AD)
5.e Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA)
;
_shelx_res_checksum              76496
_shelx_fab_checksum              16382
_olex2_submission_special_instructions 'No special instructions were received'