Crystal structure of methanol[4-bromo-N-(2-pyridylmethyl)salicylaldiminato- N,N',O]nickel(II) perchlorate, [Ni(CH~3~OH)(C~14~H~14~BrN~2~O~2~)]ClO~4~
Peng, S.-J.; Yang, D.-W.; Xiao, Z.-L.; Wu, D.-X.; Cao, Z.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 633–634; doi:

data_8101896
_publ_section_title
;
Crystal structure of methanol[4-bromo-N-(2-pyridylmethyl)salicylaldiminato-
N,N',O]nickel(II) perchlorate, [Ni(CH~3~OH)(C~14~H~14~BrN~2~O~2~)]ClO~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              633
_journal_page_last               634
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     '[Ni(CH3OH)(C14H14BrN2O2)]ClO4'
_chemical_formula_sum            'C14 H14 Br Cl N2 Ni O6'
_chemical_formula_weight         480.34
_chemical_name_systematic
;
methanol[4-bromo-N-(2-pyridylmethyl)salicylaldiminato-N,N',O]nickel(II) 
monoperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.897(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.204(1)
_cell_length_b                   19.110(2)
_cell_length_c                   12.704(2)
_cell_measurement_reflns_used    3004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.21
_cell_volume                     1739.7(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14792
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    3.599
_exptl_absorpt_correction_T_max  0.7617
_exptl_absorpt_correction_T_min  0.4916
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0481P)^2^+0.5996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                2750
_reflns_number_total             3971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1687.cff
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1739.6(4)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_original_formula_sum        'C14 H14 Br1 Cl1 N2 Ni O6'
_cod_database_code               8101896