Synthesis and characterization of <i>cis</i> and <i>trans</i> cobalt(II) nalidixate complexes having a 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)urea ligand.
Brahma, Rinki; Singh, Abhay Pratap; Baruah, Jubaraj Bikash; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14678–14691; doi:10.1039/d4dt01401d

data_7716747
_publ_section_title
;
 Synthesis and characterization of <i>cis</i> and <i>trans</i> cobalt(II)
 nalidixate complexes having a
 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)urea ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14678
_journal_page_last               14691
_journal_paper_doi               10.1039/d4dt01401d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H12 Cl N3 O'
_chemical_formula_sum            'C13 H12 Cl N3 O'
_chemical_formula_weight         261.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     primary
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.507(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.854(8)
_cell_length_b                   4.578(2)
_cell_length_c                   18.262(9)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.41
_cell_volume                     1301.7(11)
_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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21434
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1518 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8810.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       Rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6567
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.023
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.1928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3957
_reflns_number_total             4565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01401d2.cif
_cod_data_source_block           RB_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7716747--7716749.cif.'
_cod_original_cell_volume        1301.8(11)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7716747
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              45611
_shelx_hkl_checksum              57500