Inorganic-Organic Framework Structures; M(II) Ethylenediphosphonates (M = Co, Ni, Mn) and a Mn(II) Ethylenediphosphonato-phenanthroline
Crystal A. Merrill; Anthony K. Cheetham; Inorganic Chemistry 46 (2007) 278–284; doi:10.1021/ic0618302

data_4307291
_publ_section_title
;
Inorganic-Organic Framework Structures; M(II) Ethylenediphosphonates (M =
Co, Ni, Mn) and a Mn(II) Ethylenediphosphonato-phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              278
_journal_page_last               284
_journal_paper_doi               10.1021/ic0618302
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C2 H6 Mn O6 P2'
_chemical_formula_sum            'C2 H6 Mn O6 P2'
_chemical_formula_weight         242.95
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                82.986(12)
_cell_angle_beta                 75.565(12)
_cell_angle_gamma                80.582(12)
_cell_formula_units_Z            2
_cell_length_a                   5.498(5)
_cell_length_b                   7.715(6)
_cell_length_c                   8.093(7)
_cell_measurement_reflns_used    756
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.61
_cell_volume                     326.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Crystal Impact Diamond 3.0b'
_computing_structure_refinement  'Bruker SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker P4 CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2719
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Sheldrick, G. M. SADABS User Guide; Univ Gottingen: Gottingen, Germany, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             242
_exptl_crystal_size_max          .400
_exptl_crystal_size_mid          .250
_exptl_crystal_size_min          .200
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.224(10)
_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   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.3142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                1385
_reflns_number_total             1436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618302si20061027_124043.cif
_cod_data_source_block           sadm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        326.7(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4307291