A novel amido–pyrophosphate Mn^II^ chelate complex with the synthetic ligand O{P(O)[NHC(CH~3~)~3~]~2~}~2~ (<i>L</i>): [Mn(<i>L</i>)~2~{OC(H)N(CH~3~)~2~}~2~]Cl~2~·2H~2~O
Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section C 69 (2013) 225–228; doi:10.1107/S0108270113000814

data_2018816
_publ_section_title
;
 A novel amido--pyrophosphate Mn^II^ chelate complex with the synthetic
 ligand O{P(O)[NHC(CH~3~)~3~]~2~}~2~ (<i>L</i>):
 [Mn(<i>L</i>)~2~{OC(H)N(CH~3~)~2~}~2~]Cl~2~&#x00B7;2H~2~O
;
_journal_coeditor_code           FA3292
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              225
_journal_page_last               228
_journal_paper_doi               10.1107/S0108270113000814
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Mn (C16 H40 N4 O3 P2)2 (C3 H7 N O)2] Cl2, 2H2 O'
_chemical_formula_moiety         'C38 H94 Mn N10 O8 P4 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C38 H98 Cl2 Mn N10 O10 P4'
_chemical_formula_weight         1105
_chemical_name_systematic
;<i>trans</i>-Bis(dimethylformamide-\k<i>O</i>)bis[<i>N</i>,<i>N</i>'-<i>N</i>'',<i>N</i>'''-tetra-<i>tert</i>-butyloxybis(phosphonic
diamide-\k<i>O</i>)]manganese(II) dichloride dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.131(2)
_cell_angle_beta                 68.173(2)
_cell_angle_gamma                83.141(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9780(3)
_cell_length_b                   12.7452(3)
_cell_length_c                   12.7755(3)
_cell_measurement_reflns_used    22455
_cell_measurement_temperature    120.3
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      3.89
_cell_volume                     1477.67(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006), enCIFer (Allen, <i>et
al.</i>, 2004)
and PLATON (Spek, 2009)
;
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini diffractometer with Atlas CCD area detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34111
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by the program <i>CrysAlis PRO</i>
(Agilent, 2010). The same program was used for indexing of the crystal shape
and absorption correction.
;
_diffrn_reflns_theta_full        67.15
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_min         3.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.118
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             595
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    178
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0016I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5047
_reflns_number_total             5236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3292.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C38 H98 Cl2 Mn1 N10 O10 P4'
_cod_database_code               2018816
_cod_database_fobs_code          2018816