Crystal Structure and Characterization of Manganese(II) Carboxylates: 3D Metal−Organic Frameworks
Dobrzyńska, Danuta; Jerzykiewicz, Lucjan B.; Jezierska, Julia; Duczmal, Marek; Crystal Growth & Design 5 (2005) 1945–; doi:10.1021/cg050169u

data_4511563
_publ_section_title
;
 Crystal Structure and Characterization of Manganese(II)
 Carboxylates:&#x2009; 3D Metal&#x2212;Organic Frameworks
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1945
_journal_paper_doi               10.1021/cg050169u
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C50 H43 Mn2 N5 O16'
_chemical_formula_weight         1079.77
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                97.00(2)
_cell_angle_beta                 102.730(13)
_cell_angle_gamma                117.685(15)
_cell_formula_units_Z            2
_cell_length_a                   12.6912(18)
_cell_length_b                   13.367(3)
_cell_length_c                   16.295(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2305.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14578
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.630
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          11.128
_refine_ls_shift/su_mean         0.428
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+1.4456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                8025
_reflns_number_total             9360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050169usi20050421_050159.cif
_cod_data_source_block           '_C50_H43_Mn2_N5_O16'
_cod_original_cell_volume        2305.8(7)
_cod_database_code               4511563