Self-assembly and solvent-mediated structural transformation of one-dimensional cluster-based coordination polymer
Zhang, Jian-Jun; Day, Cynthia S.; Lachgar, Abdessadek; CrystEngComm 13 (2011) 133–; doi:10.1039/c004119j

data_7205079
_publ_section_title
;
 Self-assembly and solvent-mediated structural transformation of
 one-dimensional cluster-based coordination polymer
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              133
_journal_paper_doi               10.1039/c004119j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C73.33 H74.07 Cl12 Mn4 N14 Nb6 O13.7'
_chemical_formula_weight         2573.32
_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                78.919(2)
_cell_angle_beta                 86.321(2)
_cell_angle_gamma                87.030(2)
_cell_formula_units_Z            1
_cell_length_a                   12.606(3)
_cell_length_b                   13.815(3)
_cell_length_c                   14.013(3)
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      3.96
_cell_volume                     2388.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17609
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.7616
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                6033
_reflns_number_total             8362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C004119J.TXT
_cod_data_source_block           a93h2_0m
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2388.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C73.33 H74.07 Cl12 Mn4 N14 Nb6 O13.70'
_cod_database_code               7205079