Selective gelation of N-(4-pyridyl)nicotinamide by copper(ii) salts
Ghosh, Dipankar; Lebedytė, Ieva; Yufit, Dmitry S.; Damodaran, Krishna K.; Steed, Jonathan W.; CrystEngComm 17 (2015) 8130–; doi:10.1039/C5CE00901D

data_7221818
_publ_section_title
;
 Selective gelation of N-(4-pyridyl)nicotinamide by copper(ii) salts
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8130
_journal_paper_doi               10.1039/C5CE00901D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C26 H24 Cu N6 O6'
_chemical_formula_sum            'C26 H24 Cu N6 O6'
_chemical_formula_weight         580.05
_chemical_name_systematic
;
di(N-4-pyridylnicotinamide)copper(II)acetate 
;
_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   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-08-05 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                79.288(5)
_cell_angle_beta                 69.725(6)
_cell_angle_gamma                82.953(6)
_cell_formula_units_Z            1
_cell_length_a                   8.0578(6)
_cell_length_b                   8.3568(6)
_cell_length_c                   10.1944(6)
_cell_measurement_reflns_used    3243
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      32.4900
_cell_measurement_theta_min      2.4730
_cell_volume                     631.44(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -90.00  -64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337 -178.0000   90.0000 26

  2 omega  -81.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337  124.0000  -32.0000 60

  3 omega -100.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337    0.0000  -30.0000 122

  4 omega   60.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -178.0000 -180.0000 31

  5 omega  -19.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000 -180.0000 90

  6 omega    0.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   77.0000  -60.0000 99

  7 omega    3.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   38.0000 -150.0000 94
;
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0428552000
_diffrn_orient_matrix_UB_12      0.0741789000
_diffrn_orient_matrix_UB_13      0.0228330000
_diffrn_orient_matrix_UB_21      0.0265067000
_diffrn_orient_matrix_UB_22      0.0397144000
_diffrn_orient_matrix_UB_23      -0.0712078000
_diffrn_orient_matrix_UB_31      -0.0793870000
_diffrn_orient_matrix_UB_32      -0.0203015000
_diffrn_orient_matrix_UB_33      -0.0065849000
_diffrn_radiation_collimation    monochromator
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7769
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0300P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                3339
_reflns_number_total             3689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00901d2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7221817--7221820.cif.'
_cod_original_cell_volume        631.44(7)
_cod_database_code               7221818
_chemical_oxdiff_formula         'C26 H26 Cu1 N6 O4'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'