Anion triggered and solvent assisted structural diversity and reversible single-crystal-to-single-crystal (SCSC) transformation between 1D and 2D coordination polymers
Tripathi, Sarita; Srirambalaji, Renganathan; Patra, Samir; Anantharaman, Ganapathi; CrystEngComm 17 (2015) 8876–; doi:10.1039/C5CE00690B

data_7220698
_publ_section_title
;
 Anion triggered and solvent assisted structural diversity and reversible
 single-crystal-to-single-crystal (SCSC) transformation between 1D and 2D
 coordination polymers
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8876
_journal_paper_doi               10.1039/C5CE00690B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C22 H18 N10 Zn,2(F6P)'
_chemical_formula_sum            'C22 H18 F12 N10 P2 Zn'
_chemical_formula_weight         777.77
_chemical_name_common            'Zn-pyim2 td'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-04 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                80.924(5)
_cell_angle_beta                 73.374(5)
_cell_angle_gamma                65.235(5)
_cell_formula_units_Z            2
_cell_length_a                   9.979(5)
_cell_length_b                   10.302(5)
_cell_length_c                   15.743(5)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.32
_cell_volume                     1406.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7947
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+6.7942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                4668
_reflns_number_total             5378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00690b2.cif
_cod_data_source_block           6octam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220696--7220699.cif.
;
_cod_database_code               7220698