Crystal habit modification of Cu(ii) isonicotinate‒N-oxide complexes using gel phase crystallisation
Ghosh, Dipankar; Ferfolja, Katja; Drabavičius, Žygimantas; Steed, Jonathan W.; Damodaran, Krishna K.; New Journal of Chemistry 42 (2018) 19963–; doi:10.1039/C8NJ05036H

data_7057915
_publ_section_title
;
 Crystal habit modification of Cu(ii) isonicotinate--N-oxide complexes
 using gel phase crystallisation
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19963
_journal_paper_doi               10.1039/C8NJ05036H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C24 H16 Cu3 N6 O18'
_chemical_formula_weight         867.05
_chemical_name_systematic        'Cu(II) isonicotinate-N-oxide'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.646(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.892(2)
_cell_length_b                   15.096(4)
_cell_length_c                   11.178(3)
_cell_measurement_reflns_used    9020
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.72
_cell_measurement_theta_min      2.96
_cell_volume                     1458.1(6)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'MERCURY CSD 3.8'
_computing_publication_material  'MERCURY CSD 3.8'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SAINT V8.35A (?, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_min         2.968
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0944 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.8889. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             866
_exptl_crystal_recrystallization_method
'Mixing metal salt and ligand in ethanol and heating'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.4595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3052
_reflns_number_total             3288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05036h2.cif
_cod_data_source_block           mo_dg011412_0m_shelxl_a
_cod_depositor_comments          'Adding full bibliography for 7057915.cif.'
_cod_original_cell_volume        1458.0(7)
_cod_database_code               7057915
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              48191