The mechanochemical conversion of potassium coordination polymer nanostructures to interpenetrated sodium coordination polymers with halogen bond, metal‒carbon and metal‒metal interactions
Kianimehr, Ashkan; Akhbari, Kamran; White, Jonathan; Phuruangrat, Anukorn; CrystEngComm 22 (2020) 888–894; doi:10.1039/C9CE01861A

data_7239638
_publ_section_title
;
 The mechanochemical conversion of potassium coordination polymer
 nanostructures to interpenetrated sodium coordination polymers with
 halogen bond, metal--carbon and metal--metal interactions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              888
_journal_page_last               894
_journal_paper_doi               10.1039/C9CE01861A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C102 H106 Cl4 Cu4 Mn2 N22 O29'
_chemical_formula_weight         2609.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc6htbt
_audit_creation_method           SHELXL-97
_audit_update_record
;
2002-09-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                87.217(6)
_cell_angle_beta                 75.768(6)
_cell_angle_gamma                78.204(7)
_cell_formula_units_Z            2
_cell_length_a                   14.582(4)
_cell_length_b                   15.677(5)
_cell_length_c                   25.158(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5457(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0971
_diffrn_reflns_av_sigmaI/netI    0.3607
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22598
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_correction_T_min  0.7193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         19081
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.3005
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2585
_reflns_number_gt                5747
_reflns_number_total             19081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce01861a2.cif
_cod_data_source_block           010322a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7239638--7239639.cif.

 Adding full bibliography for 7239638--7239639.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239638