Crystal structure of aquachlorido(nitrato-κ^2^<i>O</i>,<i>O</i>')[1-(pyridin-2-yl-κ<i>N</i>)-2-(pyridin-2-ylmethylidene-κ<i>N</i>)hydrazine-κ<i>N</i>^2^]manganase(II)
Sarr, Mamour; Diop, Mayoro; Thiam, Elhadj Ibrahima; Barry, Aliou Hamady; Gaye, Mohamed; Retailleau, Pascal; Acta Crystallographica Section E 74 (2018) 450–453; doi:10.1107/S2056989018003493

data_2243633
_publ_section_title
;
 Crystal structure of
 aquachlorido(nitrato-\k^2^<i>O</i>,<i>O</i>')[1-(pyridin-2-yl-\k<i>N</i>)-2-(pyridin-2-ylmethylidene-\k<i>N</i>)hydrazine-\k<i>N</i>^2^]manganase(II)
;
_journal_coeditor_code           EB2005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              450
_journal_page_last               453
_journal_paper_doi               10.1107/S2056989018003493
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mn Cl (N O3) (C11 H10 N4) (H2 O)]'
_chemical_formula_moiety         'C11 H12 Cl Mn N5 O4'
_chemical_formula_sum            'C11 H12 Cl Mn N5 O4'
_chemical_formula_weight         368.65
_chemical_name_systematic
Aquachlorido(nitrato-\k^2^<i>O</i>,<i>O</i>')[1-(pyridin-2-yl-\k<i>N</i>)-2-(pyridin-2-ylmethylidene-\k<i>N</i>)hydrazine-\k<i>N</i>^2^]manganase(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.784(2)
_cell_angle_beta                 97.636(2)
_cell_angle_gamma                108.308(2)
_cell_formula_units_Z            2
_cell_length_a                   6.96980(10)
_cell_length_b                   10.6055(2)
_cell_length_c                   10.8476(2)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6423
_cell_measurement_theta_min      2.4120
_cell_volume                     738.21(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22026
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.106
_diffrn_reflns_theta_min         3.572
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0431P)^2^+0.1976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2905
_reflns_number_total             3571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb2005sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        738.21(2)
_cod_database_code               2243633
_shelx_hkl_checksum              39436
_shelx_res_checksum              31181
_cod_database_fobs_code 2243633