Dimethyl 4,5-dichlorophthalate
Hickstein, Daniel D.; Reinheimer, Eric W.; Johnson, Adam R.; O'Leary, Daniel J.; IUCrData 6 (2021) x211043–; doi:10.1107/S2414314621010439

data_1564916
_publ_section_title
;
 Dimethyl 4,5-dichlorophthalate
;
_journal_coeditor_code           BV4041
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x211043
_journal_paper_doi               10.1107/S2414314621010439
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C10 H8 Cl2 O4'
_chemical_formula_moiety         'C10 H8 Cl2 O4'
_chemical_formula_sum            'C10 H8 Cl2 O4'
_chemical_formula_weight         263.06
_chemical_name_systematic
;
Dimethyl 4,5-dichlorophthalate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                97.7330(10)
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_cell_angle_gamma                90.2170(10)
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_cell_length_a                   7.0204(6)
_cell_length_b                   7.7661(6)
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_cell_measurement_reflns_used    548
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.37
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_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
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SAINT (Bruker, 2016)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
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;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.069
_diffrn_source                   'Fine-focus sealed tube'
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_diffrn_source_power             1.5
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_exptl_absorpt_correction_T_min  0.838
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_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
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_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                2417
_reflns_number_total             2582
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_database_code               1564916
_shelx_hkl_checksum              20236
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