{4,6-Bis[(<i>E</i>)-1-methyl-2-(pyridin-2-ylmethylidene)hydrazinyl]pyrimidine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}dichloridomanganese(II)
Marzec, Bartosz; Mahimaidoss, Mariyatra; Zhang, Lei; McCabe, Thomas; Schmitt, Wolfgang; Acta Crystallographica Section E 67 (2011) m1676–; doi:10.1107/S1600536811043352

data_2232948
_publ_section_title
;
 {4,6-Bis[(<i>E</i>)-1-methyl-2-(pyridin-2-ylmethylidene)hydrazinyl]pyrimidine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}dichloridomanganese(II)
;
_journal_coeditor_code           SU2330
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1676
_journal_paper_doi               10.1107/S1600536811043352
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Cl2 (C18 H18 N8)]'
_chemical_formula_moiety         'C18 H18 Cl2 Mn1 N8'
_chemical_formula_sum            'C18 H18 Cl2 Mn N8'
_chemical_formula_weight         472.24
_chemical_name_systematic
;
{4,6-Bis[(<i>E</i>)-1-methyl-2-(pyridin-2-ylmethylidene)hydrazinyl]pyrimidine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}dichloridomanganese(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                72.571(3)
_cell_angle_beta                 77.694(3)
_cell_angle_gamma                75.700(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8355(12)
_cell_length_b                   10.0972(14)
_cell_length_c                   12.1466(17)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.78
_cell_volume                     990.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2011) and DIAMOND (Brandenburg, 1998)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0408P)^2^+0.5107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4095
_reflns_number_total             4889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2330.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H18 Cl2 Mn1 N8'
_cod_database_code               2232948
_cod_database_fobs_code          2232948