Synthesis, crystal structures, magnetic properties and DFT calculations of nitrate and oxalate complexes with 3,5 dimethyl-1-(2'-pyridyl)-pyrazole-Cu(II)
Pal, Pampi; Konar, Saugata; El Fallah, Mohamed Salah; Das, Kinsuk; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata; RSC Advances 5 (2015) 45082–45091; doi:10.1039/c5ra04241k

data_7220473
_publ_section_title
;
 Synthesis, crystal structures, magnetic properties and DFT calculations
 of nitrate and oxalate complexes with 3,5
 dimethyl-1-(2'-pyridyl)-pyrazole-Cu(II)
;
_journal_coden_ASTM              RSCACL
_journal_issue                   56
_journal_name_full               'RSC Advances'
_journal_page_first              45082
_journal_page_last               45091
_journal_paper_doi               10.1039/c5ra04241k
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '2(C12 H11 Cu1 N3 O4), H2 O'
_chemical_formula_sum            'C24 H24 Cu2 N6 O9'
_chemical_formula_weight         667.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-11 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 112.363(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   20.402(5)
_cell_length_b                   7.233(5)
_cell_length_c                   18.215(5)
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      0.808
_cell_volume                     2485.8(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0244
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7801
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_correction_T_min  0.8148
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       none
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+6.5150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                2754
_reflns_number_total             3077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04241k2.cif
_cod_data_source_block           8novc
_cod_depositor_comments
;
The following automatic conversions were performed:
'__refine_special_details' tag replaced with
'_refine_special_details' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7220473
_diffrn_reflns_av_unet/neti      0.0285