Synthesis, Characterization, and Structures of Mn(DMHP)3.12H2O and Mn(DMHP)2Cl.0.5H2O
Wen-Yuan Hsieh; Shuang Liu; Inorganic Chemistry 44 (2005) 2031–2038; doi:10.1021/ic0490627

data_4301024
_publ_contact_author_address
;    Department of Chemistry

     Purdue University

     560 Oval Dr.

     W. Lafayette

     IN 47907-2084

     USA

;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;

Synthesis, Characterization, and Structures of Mn(DMHP)3.12H2O and

Mn(DMHP)2Cl.0.5H2O

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2031
_journal_page_last               2038
_journal_paper_doi               10.1021/ic0490627
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C14 H16 Cl1 Mn1 N2 O4,0.5(H2 O'
_chemical_formula_sum            'C14 H17 Cl Mn N2 O4.5'
_chemical_formula_weight         375.69
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             21-11-03
_audit_creation_method           from_MolEN_and_SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.282(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5962(17)
_cell_length_b                   13.3545(19)
_cell_length_c                   15.8059(15)
_cell_measurement_reflns_used    15861
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3010.4(6)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;

    ORTEP (Johnson, 1976)

    PLATON (Spek, 1997)

;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15861
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0205P)^2^+6.8283P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                3346
_reflns_number_total             5306
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic0490627si20040716_034759.cif
_cod_data_source_block           MNPG14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3010.5(6)
_cod_original_formula_sum        'C14 H17 Cl1 Mn1 N2 O4.50'
_cod_database_code               4301024