Coordination polymers of tetrazole-yl acylamide with octahedrally coordinated divalent transition metals: the effects of metal centers and side-groups on the structural topologies and symmetries
Liao, Jian-Zhen; Ke, Hua; Liu, Jian-Jun; Li, Zuo-Yin; Lin, Mei-Jin; Wang, Jun-Dong; Huang, Chang-Cang; CrystEngComm 15 (2013) 4830–; doi:10.1039/c3ce27100e

data_7210104
_publ_section_title
;
 Coordination polymers of tetrazole-yl acylamide with octahedrally
 coordinated divalent transition metals: the effects of metal centers and
 side-groups on the structural topologies and symmetries
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4830
_journal_paper_doi               10.1039/c3ce27100e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C6 H8 Mn N10 O2'
_chemical_formula_weight         307.16
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3707(19)
_cell_length_b                   12.181(2)
_cell_length_c                   9.1857(18)
_cell_measurement_reflns_used    1580
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.3450
_cell_volume                     1048.5(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXTL-V (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4135
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.9331
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1160
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0654P)^2^+11.9992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                1115
_reflns_number_total             1160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27100e.txt
_cod_data_source_block           compound4
_cod_original_cell_volume        1048.5(4)
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7210104