[M(N3)2(L)]n: building 3-D MII‒azido networks with new topologies
Escuer, Albert; Vicente, Ramon; Mautner, Franz A.; Goher, Mohamed A. S.; Abu-Youssef, Morsy A. M.; Chemical Communications  (2002) 64–; doi:10.1039/b108812b

data_7114549
_publ_section_title
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 [M(N3)2(L)]n: building 3-D MII--azido networks with new topologies
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_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              64
_journal_paper_doi               10.1039/b108812b
_journal_year                    2002
_chemical_formula_sum            'C8 H8 Mn2 N16'
_chemical_formula_weight         438.18
_chemical_name_common            '[Mn2(pyridazine)2(N3)4]n'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.620(4)
_cell_length_b                   8.551(2)
_cell_length_c                   13.214(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      4.2
_cell_volume                     1652.0(7)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan, delta Omega: 1.00 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2633
_diffrn_reflns_theta_max         29.70
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '80 min'
_diffrn_standards_number         '2  (2 0 0; 0 0 -2)'
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'transparent yellow'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       irregular
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2439
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.363
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2340
_refine_ls_wR_factor_obs         0.0995
_reflns_number_observed          2132
_reflns_number_total             2459
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108812b.txt
_cod_data_source_block           mnpydz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-185(2)' was changed to
'88(2)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-185(2)' was
changed to '88(2)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w==1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7114549