Impact of the complementary electronic nature of C‒X and M‒X halogens and intramolecular X⋯O interaction on supramolecular assemblies of Zn(ii) complexes of o-halophenyl substituted hydrazides
Mandal, Arkalekha; Patel, Bhisma K.; Shukla, Rahul; Chopra, Deepak; CrystEngComm 19 (2017) 1607–; doi:10.1039/C7CE00060J

data_7227685
_publ_section_title
;
 Impact of the complementary electronic nature of C--X and M--X halogens
 and intramolecular X&#x22EF;O interaction on supramolecular assemblies of
 Zn(ii) complexes of o-halophenyl substituted hydrazides
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1607
_journal_paper_doi               10.1039/C7CE00060J
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C16 H18 Br Cl2 N5 O2 Zn'
_chemical_formula_weight         528.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2016-11-28 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.211(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6076(13)
_cell_length_b                   9.1723(3)
_cell_length_c                   19.6702(14)
_cell_measurement_reflns_used    7727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.04
_cell_volume                     4166.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15795
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.374
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0350P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                5231
_reflns_number_total             7727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00060j2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7227685--7227686.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7227685