Solvent-mediated crystal-to-crystal transformation within the CoBr2(1,4-dioxane)m(H2O)n family (m = 2, 3; n = 0, 2, 4) from 2D to 1D, and 0D
Duan, Zhiming; Zhang, Yan; Zhang, Bin; Zhu, Daoben; CrystEngComm 13 (2011) 6801–; doi:10.1039/c1ce05668a

data_7206699
_publ_section_title
;
 Solvent-mediated crystal-to-crystal transformation within the
 CoBr2(1,4-dioxane)m(H2O)n family (m = 2, 3; n = 0, 2, 4) from 2D to 1D,
 and 0D
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6801
_journal_paper_doi               10.1039/c1ce05668a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H32 Br2 Co O10'
_chemical_formula_weight         555.13
_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                105.540(4)
_cell_angle_beta                 98.341(3)
_cell_angle_gamma                92.690(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4597(16)
_cell_length_b                   9.033(2)
_cell_length_c                   9.738(3)
_cell_measurement_reflns_used    2242
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.4866
_cell_measurement_theta_min      2.3409
_cell_volume                     539.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8706
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_max  0.2806
_exptl_absorpt_correction_T_min  0.0858
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             281
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0193P)^2^+0.3116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                3019
_reflns_number_total             3260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05668a.txt
_cod_data_source_block           802398
_cod_original_cell_volume        539.4(2)
_cod_database_code               7206699