Coordination polymers derived from pyridyl carboxylate ligands having an amide backbone: an attempt towards the selective separation of CuIIcation following in situ crystallization under competitive conditions
Paul, Mithun; Dastidar, Parthasarathi; CrystEngComm 16 (2014) 7815–; doi:10.1039/C4CE00733F

data_7217539
_publ_section_title
;
 Coordination polymers derived from pyridyl carboxylate ligands having an
 amide backbone: an attempt towards the selective separation of CuIIcation
 following in situ crystallization under competitive conditions
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7815
_journal_paper_doi               10.1039/C4CE00733F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C27 H26 N4 O9 Zn'
_chemical_formula_sum            'C27 H26 N4 O9 Zn'
_chemical_formula_weight         615.89
_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
_cell_angle_alpha                106.997(2)
_cell_angle_beta                 96.481(2)
_cell_angle_gamma                106.063(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6479(4)
_cell_length_b                   11.0165(5)
_cell_length_c                   12.9533(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1364.97(10)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48913
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.4467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             636
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.4927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                7322
_reflns_number_total             8582
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216629
_cod_data_source_file            c4ce00733f2.cif
_cod_data_source_block           cp2d
_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/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1364.96(10)
_cod_database_code               7217539