Inorganic Crystal Engineering through Cation Metathesis: One-, Two-, and Three-Dimensional Cluster-Based Coordination Polymers
Zhou, Huajun; Strates, Konstantia C.; Muñoz, Miguel Á.; Little, Kevin J.; Pajerowski, Daniel M.; Meisel, Mark W.; Talham, Daniel R.; Lachgar, Abdessadek; Chemistry of Materials 19 (2007) 2238–; doi:10.1021/cm063005p

data_4001334
_publ_section_title
;
 Inorganic Crystal Engineering through Cation Metathesis:&#x00A0; One-,
 Two-, and Three-Dimensional Cluster-Based Coordination Polymers
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2238
_journal_paper_doi               10.1021/cm063005p
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C37.5 H61 Cl12 Mn N11 Nb6 O6'
_chemical_formula_weight         1799.77
_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_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                 103.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.791(2)
_cell_length_b                   23.168(5)
_cell_length_c                   25.506(5)
_cell_measurement_reflns_used    5457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      3.88
_cell_volume                     6784(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.8917
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for absorption effects using 
multi-scan technique (SADABS). The ratio of minimum
to maximum apparent transmission: 0.728769
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       romboid
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+23.5811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                8972
_reflns_number_total             11890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm063005psi20070221_113607.cif
_cod_data_source_block           a84g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C37.50 H61 Cl12 Mn N11 Nb6 O6'
_cod_database_code               4001334