Syntheses, crystal structures and magnetic properties of manganese(ii)-hedp compounds involving alkylenediamine templates (hedp = 1-hydroxyethylidene-diphosphonate)
Song, Hui-Hua; Yin, Ping; Zheng, Li-Min; Korp, James D.; Jacobson, Allan J.; Gao, Song; Xin, Xin-Quan; Journal of the Chemical Society, Dalton Transactions  (2002) 2752–; doi:10.1039/b200814a

data_7702792
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of
 manganese(ii)-hedp compounds involving alkylenediamine templates (hedp =
 1-hydroxyethylidene-diphosphonate)
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2752
_journal_paper_doi               10.1039/b200814a
_journal_year                    2002
_chemical_formula_moiety         'C6 H18 N2 2+, C4 H10 O14 P4 Mn2 2-, 2 H2 O'
_chemical_formula_sum            'C10 H32 Mn2 N2 O16 P4'
_chemical_formula_weight         670.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6597(2)
_cell_length_b                   12.8273(6)
_cell_length_c                   16.4012(7)
_cell_measurement_reflns_used    4866
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.02
_cell_volume                     1177.67(9)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0090
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond-shaped column'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+2.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1967
_reflns_number_total             2185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200814a.txt
_cod_data_source_block           '[NH3(CH2)6NH3]MN2(hedpH)2.2H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7702792