Influence of Water Ligands on Structural Diversity: From a One-Dimensional Linear Coordination Polymer to Three-Dimensional Ferrimagnetic Diamondoid Metal−Organic Frameworks
Mukherjee, Sudarshana; Lan, Yanhua; Kostakis, George E.; Clérac, Rodolphe; Anson, Christopher E.; Powell, Annie K.; Crystal Growth & Design 9 (2009) 577–; doi:10.1021/cg800879c

data_4511185
_publ_section_title
;
 Influence of Water Ligands on Structural Diversity: From a
 One-Dimensional Linear Coordination Polymer to Three-Dimensional
 Ferrimagnetic Diamondoid Metal&#x2212;Organic Frameworks
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              577
_journal_paper_doi               10.1021/cg800879c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C58 H64 Mn3 N4 O16'
_chemical_formula_weight         1237.95
_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                82.457(9)
_cell_angle_beta                 83.345(8)
_cell_angle_gamma                85.861(8)
_cell_formula_units_Z            2
_cell_length_a                   11.8534(12)
_cell_length_b                   12.5635(14)
_cell_length_c                   19.530(2)
_cell_measurement_reflns_used    17867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      1.63
_cell_volume                     2859.0(5)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12060
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1190P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                7513
_reflns_number_total             12060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800879c_si_001.cif
_cod_data_source_block           msa298
_cod_database_code               4511185