Bis(2-methyl-1<i>H</i>-indole-3-carbaldehyde 4-hydroxybenzoylhydrazonato-κ^2^<i>N</i>,<i>O</i>)nickel(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate dihydrate
Ali, Hapipah M.; Najwa, Mohd Idris; Xie, Ming-Jin; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m2625–m2626; doi:10.1107/S1600536806037172

data_2210633
_publ_section_title
;
 Bis(2-methyl-1<i>H</i>-indole-3-carbaldehyde
 4-hydroxybenzoylhydrazonato-\k^2^<i>N</i>,<i>O</i>)nickel(II)
 <i>N</i>,<i>N</i>-dimethylformamide disolvate dihydrate
;
_journal_coeditor_code           HB2145
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2625
_journal_page_last               m2626
_journal_paper_doi               10.1107/S1600536806037172
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C17 H14 N3 O2)2], 2C3 H7 N O, 2H2 O'
_chemical_formula_moiety         'C34 H28 N6 Ni O4, 2C3 H7 N O, 2H2 O'
_chemical_formula_sum            'C40 H46 N8 Ni O8'
_chemical_formula_weight         825.56
_chemical_name_systematic
;
Bis(2-methyl-1H-indole-3-carbaldehyde
4-hydroxybenzoylhydrazonato-\k^2^N,O)nickel(II)
N,N-dimethylformamide disolvate dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.3360(10)
_cell_angle_beta                 74.1200(10)
_cell_angle_gamma                86.2530(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2441(6)
_cell_length_b                   12.3260(10)
_cell_length_c                   12.3950(10)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.7
_cell_volume                     1034.39(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9651
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.038
_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^)+(0.0595P)^2^+0.185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                3822
_reflns_number_total             4495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2145.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1034.5(2)
_cod_database_code               2210633
_cod_database_fobs_code          2210633