Coordination Polymers: Structural Transformation from Two to Three Dimensions through Ligand Conformation Change
Zhan Shi; Lirong Zhang; Shan Gao; Guoyu Yang; Jia Hua; Lu Gao; Shouhua Feng; Inorganic Chemistry 39 (2000) 1990–1993; doi:10.1021/ic991355q

data_4320910
_publ_contact_author
;
      Feng,Shouhua
      Department of Chemistry
      Jilin University
      Changchun, 130023
      P. R. China
;
_publ_contact_author_email       shfeng@mail.jlu.edu.cn
_publ_contact_author_fax         86-431-5671974
_publ_contact_author_phone       86-431-5671974
_publ_section_title
;
 Coordination Polymers: Structural Transformation from Two to Three
 Dimensions through Ligand Conformation Change
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1990
_journal_page_last               1993
_journal_paper_doi               10.1021/ic991355q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C14 H11 Mn N2 O4.5'
_chemical_formula_weight         334.19
_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                97.58(4)
_cell_angle_beta                 106.08(4)
_cell_angle_gamma                108.936(17)
_cell_formula_units_Z            2
_cell_length_a                   7.706(6)
_cell_length_b                   9.509(6)
_cell_length_c                   10.236(11)
_cell_measurement_temperature    566(2)
_cell_volume                     661.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SIEMENS SMART CCD'
_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  0.1118
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2883
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0558P)^2^+0.2722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                1550
_reflns_number_total             1890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991355q_2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        661.0(9)
_cod_original_formula_sum        'C14 H11 Mn N2 O4.50'
_cod_database_code               4320910